ChemSpider 2D Image | GW6600000 | C12H14

GW6600000

  • Molecular FormulaC12H14
  • Average mass158.240 Da
  • Monoisotopic mass158.109543 Da
  • ChemSpider ID12501

More details:

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

1-Cyclohexen-1-ylbenzene [ACD/IUPAC Name]
1-Cyclohexén-1-ylbenzène [French] [ACD/IUPAC Name]
1-Cyclohexen-1-ylbenzol [German] [ACD/IUPAC Name]
1-Phenyl-1-cyclohexene
1-phenylcyclohex-1-ene
1-Phenylcyclohexene
212-242-6 [EINECS]
2-PHENYLCYCLOHEXENE
771-98-2 [RN]
Benzene, 1-cyclohexen-1-yl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PM437BQ1OF [DBID]
AI3-02304 [DBID]
BRN 1905772 [DBID]
ICCB1_000079 [DBID]
ICCB1_000095 [DBID]
NSC 403862 [DBID]
NSC 44834 [DBID]
NSC403862 [DBID]
NSC44834 [DBID]
P22303_ALDRICH [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 252.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.0±0.8 kJ/mol
Flash Point: 103.3±0.0 °C
Index of Refraction: 1.552
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 858.35
ACD/KOC (pH 5.5): 4380.44
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 858.35
ACD/KOC (pH 7.4): 4380.44
Polar Surface Area: 0 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 161.9±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) =  4.72
    Log Kow (Exper. database match) =  4.53
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0245  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -11 deg C
    BP  (exp database):  252 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.434
       log Kow used: 4.53 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.408E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (exp database)
  Log Kaw used:  -0.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8003
   Biowin2 (Non-Linear Model)     :   0.9283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8715  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6243  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3675
   Biowin6 (MITI Non-Linear Model):   0.3852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0235
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9642
     BioHC Half-Life (days)     :   9.2080

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.2 Pa (0.024 mm Hg)
  Log Koa (Koawin est  ): 5.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.37E-007 
       Octanol/air (Koa) model:  3.86E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.39E-005 
       Mackay model           :  7.5E-005 
       Octanol/air (Koa) model:  3.09E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.8569 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.368 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 5.44E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6250
      Log Koc:  3.796 

 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 = 2.788 (BCF = 613.9)
       log Kow used: 4.53 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00527 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.423  hours
    Half-Life from Model Lake :        121  hours   (5.042 days)

 Removal In Wastewater Treatment:
    Total removal:              80.66  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    44.66  percent
    Total to Air:               35.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0485          0.279        1000       
   Water     15.1            360          1000       
   Soil      78.7            720          1000       
   Sediment  6.17            3.24e+003    0          
     Persistence Time: 412 hr

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