ChemSpider 2D Image | 2-Propylaniline | C9H13N

2-Propylaniline

  • Molecular FormulaC9H13N
  • Average mass135.206 Da
  • Monoisotopic mass135.104797 Da
  • ChemSpider ID14986

More details:

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

1821-39-2 [RN]
217-346-5 [EINECS]
2-Propylanilin [German] [ACD/IUPAC Name]
2-Propylaniline [ACD/IUPAC Name]
2-Propylaniline [French] [ACD/IUPAC Name]
2-Propylbenzenamine
636589 [Beilstein]
Benzenamine, 2-propyl- [ACD/Index Name]
ZR B3 [WLN]
[1821-39-2] [RN]
More...

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

237337_ALDRICH [DBID]
BRN 0636589 [DBID]
MFCD00009803 [DBID] [MDL number]
ZINC02039219 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1304 (estimated with error: 83) NIST Spectra mainlib_238696, replib_92284
      1299 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 1821392; Active phase: Apiezon L; Carrier gas: He; Substrate: Silanized white support; Data type: Kovats RI; Authors: Vernon, F.; Suratman, J.B., The retention index system applied to alkylbenzenes and monosubstituted derivatives, Chromatographia, 17(11), 1983, 600-604.) NIST Spectra nist ri
      1975 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 1821392; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Silanized white support; Data type: Kovats RI; Authors: Vernon, F.; Suratman, J.B., The retention index system applied to alkylbenzenes and monosubstituted derivatives, Chromatographia, 17(11), 1983, 600-604.) 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: 223.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 97.8±0.0 °C
Index of Refraction: 1.546
Molar Refractivity: 44.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.38
ACD/KOC (pH 5.5): 442.42
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.65
ACD/KOC (pH 7.4): 458.24
Polar Surface Area: 26 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 141.0±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0751  (Modified Grain method)
    BP  (exp database):  226 deg C
    Subcooled liquid VP: 0.0902 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  521.9
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  686.19 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-006  atm-m3/mole
   Group Method:   5.11E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.560E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -3.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5041
   Biowin2 (Non-Linear Model)     :   0.4400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1792
   Biowin6 (MITI Non-Linear Model):   0.1420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0012
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  12 Pa (0.0902 mm Hg)
  Log Koa (Koawin est  ): 6.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E-007 
       Octanol/air (Koa) model:  6.61E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.01E-006 
       Mackay model           :  2E-005 
       Octanol/air (Koa) model:  5.29E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.6124 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.45E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  263.9
      Log Koc:  2.421 

 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 = 1.306 (BCF = 20.24)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      134.4  hours   (5.601 days)
    Half-Life from Model Lake :       1564  hours   (65.16 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.102           1.92         1000       
   Water     22              900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.222           8.1e+003     0          
     Persistence Time: 936 hr

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