ChemSpider 2D Image | phenylallene | C9H8

phenylallene

  • Molecular FormulaC9H8
  • Average mass116.160 Da
  • Monoisotopic mass116.062599 Da
  • ChemSpider ID67891

More details:

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

1,2-Propadienylbenzene
Benzene, 1,2-propadienyl- [ACD/Index Name]
Benzene, propadienyl-
phenylallene
propa-1,2-dien-1-ylbenzene
Propadienylbenzene [ACD/IUPAC Name]
Propadiénylbenzène [French] [ACD/IUPAC Name]
Propadienylbenzol [German] [ACD/IUPAC Name]
(propa-1,2-dien-1-yl)benzene
1,2-Propadiene, 1-phenyl-
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 195.7±7.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 41.4±0.8 kJ/mol
Flash Point: 64.3±6.7 °C
Index of Refraction: 1.553
Molar Refractivity: 41.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 107.76
ACD/KOC (pH 5.5): 991.84
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 107.76
ACD/KOC (pH 7.4): 991.84
Polar Surface Area: 0 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 18.4±3.0 dyne/cm
Molar Volume: 130.5±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  164.2
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.452E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -0.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8203
   Biowin2 (Non-Linear Model)     :   0.9592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9645  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6850  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4262
   Biowin6 (MITI Non-Linear Model):   0.4647
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3565
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5958
     BioHC Half-Life (days)     :   3.9429

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  188 Pa (1.41 mm Hg)
  Log Koa (Koawin est  ): 4.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E-008 
       Octanol/air (Koa) model:  4.15E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.76E-007 
       Mackay model           :  1.28E-006 
       Octanol/air (Koa) model:  3.32E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8332 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.909 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.180000 E-17 cm3/molecule-sec
      Half-Life =     6.367 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 9.26E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  401.8
      Log Koc:  2.604 

 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 = 1.825 (BCF = 66.76)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.00276 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.328  hours
    Half-Life from Model Lake :      104.9  hours   (4.369 days)

 Removal In Wastewater Treatment:
    Total removal:              55.37  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     6.53  percent
    Total to Air:               48.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.07            7.44         1000       
   Water     22.6            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.646           3.24e+003    0          
     Persistence Time: 285 hr

Click to predict properties on the Chemicalize site


Advertisement