ChemSpider 2D Image | phenylpropene | C9H10

phenylpropene

  • Molecular FormulaC9H10
  • Average mass118.176 Da
  • Monoisotopic mass118.078247 Da
  • ChemSpider ID221081
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E)-Prop-1-en-1-ylbenzene
(1Z)-1-Propen-1-ylbenzene [ACD/IUPAC Name]
(1Z)-1-Propén-1-ylbenzène [French] [ACD/IUPAC Name]
(1Z)-1-Propen-1-ylbenzol [German] [ACD/IUPAC Name]
(1Z)-Prop-1-en-1-ylbenzene
(Z)-1-Phenylpropene
1-Phenyl-1-propene
1-phenylpropene
1-Propene, 1-phenyl-
1-PROPENYLBENZENE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8NJI11T1B3 [DBID]
111848_ALDRICH [DBID]
78970_FLUKA [DBID]
BRN 1361672 [DBID]
BRN 1679279 [DBID]
ghl.PDMitscherleg0.350 [DBID]
HSDB 6504 [DBID]
NSC 65591 [DBID]
NSC 73958 [DBID]
NSC65591 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 167.5±0.0 °C at 760 mmHg
Vapour Pressure: 2.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.7±0.8 kJ/mol
Flash Point: 60.0±0.0 °C
Index of Refraction: 1.560
Molar Refractivity: 42.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 185.47
ACD/KOC (pH 5.5): 1462.99
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 185.47
ACD/KOC (pH 7.4): 1462.99
Polar Surface Area: 0 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 130.4±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) =  3.31
    Log Kow (Exper. database match) =  3.35
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -29.3 deg C
    BP  (exp database):  178.3 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  140.4
       log Kow used: 3.35 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-003  atm-m3/mole
   Group Method:   2.74E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.163E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (exp database)
  Log Kaw used:  -0.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8194
   Biowin2 (Non-Linear Model)     :   0.9581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9600  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6821  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4144
   Biowin6 (MITI Non-Linear Model):   0.4480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3505
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5056
     BioHC Half-Life (days)     :   3.2031

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  127 Pa (0.953 mm Hg)
  Log Koa (Koawin est  ): 4.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E-008 
       Octanol/air (Koa) model:  3.1E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.53E-007 
       Mackay model           :  1.89E-006 
       Octanol/air (Koa) model:  2.48E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.3692 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  65.9692 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.199 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.946 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.37E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  955
      Log Koc:  2.980 

 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 = 1.879 (BCF = 75.77)
       log Kow used: 3.35 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00274 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.342  hours
    Half-Life from Model Lake :      105.8  hours   (4.408 days)

 Removal In Wastewater Treatment:
    Total removal:              55.60  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     7.43  percent
    Total to Air:               48.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.592           2.09         1000       
   Water     21.9            360          1000       
   Soil      76.8            720          1000       
   Sediment  0.718           3.24e+003    0          
     Persistence Time: 294 hr




                    

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