ChemSpider 2D Image | Cyclopropylbenzene | C9H10

Cyclopropylbenzene

  • Molecular FormulaC9H10
  • Average mass118.176 Da
  • Monoisotopic mass118.078247 Da
  • ChemSpider ID63300

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-PHENYLCYCLOPROPANE
212-839-1 [EINECS]
873-49-4 [RN]
Benzene, cyclopropyl- [ACD/Index Name]
Cyclopropane, phenyl-
Cyclopropylbenzene [ACD/IUPAC Name]
Cyclopropylbenzène [French] [ACD/IUPAC Name]
Cyclopropylbenzol [German] [ACD/IUPAC Name]
MFCD00001275 [MDL number]
phenylcyclopropane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

158011_ALDRICH [DBID]
NSC 3018 [DBID]
NSC3018 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      994 (estimated with error: 55) NIST Spectra mainlib_238986, replib_113961, replib_195068

    • Retention Index (Lee):

      140.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 873494; Active phase: DB-5; Data type: Lee RI; Authors: Fuentes, M.J.; Font, R.; Gomez-Rico, M.F.; Martin-Gullon, I., Pyrolysis and combustion of waste lubricant oil from diesel cars: Decomposition and pollutants, J. Anal. Appl. Pyrolysis, 79, 2007, 215-226.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      995 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 873494; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Calculation of Gas-Chromatographic Retention Indices from Physico-Chemical Constants of Organic Compounds, Z. Anal. Chem., 50(10), 1995, 1048-1056, In original 1048-1056.) NIST Spectra nist ri
      1032.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (4 min) ^ 20 0C/min -> 120 0C (10 min) ^ 20 0C/min -> 300 0C (23 min); CAS no: 873494; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Cheng-Yu Wang, F., Composition and structure analysis of styrene-maleic anhydride copolymer by pyrolysis--gas chromatography, J. Chromatogr. A, 765, 1997, 279-285.) NIST Spectra nist ri

    • Retention Index (Linear):

      1010 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 280 C; Start time: 4 min; CAS no: 873494; Active phase: DB-1; Phase thickness: 1.5 um; Data type: Linear RI; Authors: Peng, C.T.; Hua, R.L.; Maltby, D., Prediction of retention indexes. IV. Chain branching in alkylbenzene isomers with C10-13 alkyl chains identified in a scintillator solvent, J. Chromatogr., 589, 1992, 231-239.) NIST Spectra nist ri
      1002 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 873494; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri
      1020 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 873494; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri
      1414 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 873494; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri
      1375 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 175 C; End time: 20 min; Start time: 5 min; CAS no: 873494; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Vejaphan, W.; Hsieh, T.C.Y.; Williams, S.S., Volatile flavor components from boiled crayfish (Procambarus clarkii) tail meat, J. Food Sci., 53(6), 1988, 1666-1670.) NIST Spectra nist ri
      1377 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 175 C; End time: 20 min; Start time: 5 min; CAS no: 873494; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Vejaphan, W.; Hsieh, T.C.Y.; Williams, S.S., Volatile flavor components from boiled crayfish (Procambarus clarkii) tail meat, J. Food Sci., 53(6), 1988, 1666-1670.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 175.3±7.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.5±0.8 kJ/mol
Flash Point: 43.9±0.0 °C
Index of Refraction: 1.566
Molar Refractivity: 38.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 182.78
ACD/KOC (pH 5.5): 1447.78
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 182.78
ACD/KOC (pH 7.4): 1447.78
Polar Surface Area: 0 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 117.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.34
    Log Kow (Exper. database match) =  3.27
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  173.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -31 deg C
    BP  (exp database):  173.6 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  164.3
       log Kow used: 3.27 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.714 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-003  atm-m3/mole
   Group Method:   1.41E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.240E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (exp database)
  Log Kaw used:  -0.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8740
   Biowin2 (Non-Linear Model)     :   0.9760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8852  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4313
   Biowin6 (MITI Non-Linear Model):   0.6107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2557
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3983
     BioHC Half-Life (days)     :  25.0232

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  159 Pa (1.19 mm Hg)
  Log Koa (Koawin est  ): 3.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-008 
       Octanol/air (Koa) model:  2.42E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.83E-007 
       Mackay model           :  1.51E-006 
       Octanol/air (Koa) model:  1.94E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7412 E-12 cm3/molecule-sec
      Half-Life =     2.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  996.2
      Log Koc:  2.998 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.818 (BCF = 65.75)
       log Kow used: 3.27 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00141 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.561  hours
    Half-Life from Model Lake :      108.2  hours   (4.508 days)

 Removal In Wastewater Treatment:
    Total removal:              41.13  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     7.07  percent
    Total to Air:               33.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.9             54.1         1000       
   Water     19              360          1000       
   Soil      73.6            720          1000       
   Sediment  0.532           3.24e+003    0          
     Persistence Time: 352 hr

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