ChemSpider 2D Image | CY8535000 | C12H14

CY8535000

  • Molecular FormulaC12H14
  • Average mass158.240 Da
  • Monoisotopic mass158.109543 Da
  • ChemSpider ID69770

More details:

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

1,3-di(prop-1-en-2-yl)benzene
1,3-diisopropenylbenzene [ACD/IUPAC Name]
1,3-Diisopropénylbenzène [French] [ACD/IUPAC Name]
1,3-Diisopropenylbenzol [German] [ACD/IUPAC Name]
223-146-9 [EINECS]
3748-13-8 [RN]
Benzene, 1,3-bis(1-methylethenyl)- [ACD/Index Name]
CY8535000
MFCD00008584
[3748-13-8] [RN]
More...

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

2073277 [DBID]
536PC64795 [DBID]
255173_ALDRICH [DBID]
38225_FLUKA [DBID]
BRN 2073277 [DBID]
UNII:536PC64795 [DBID]
UNII-536PC64795 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 231.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 44.9±0.8 kJ/mol
Flash Point: 91.1±0.0 °C
Index of Refraction: 1.516
Molar Refractivity: 54.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1057.97
ACD/KOC (pH 5.5): 5087.67
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1057.97
ACD/KOC (pH 7.4): 5087.67
Polar Surface Area: 0 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 181.1±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0742  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  231 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.633
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9623 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.335E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -0.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6722
   Biowin2 (Non-Linear Model)     :   0.6817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8495  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6194  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2998
   Biowin6 (MITI Non-Linear Model):   0.1964
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0011
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3535
     BioHC Half-Life (days)     :   2.2567

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.35 Pa (0.0701 mm Hg)
  Log Koa (Koawin est  ): 5.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E-007 
       Octanol/air (Koa) model:  1.34E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.16E-005 
       Mackay model           :  2.57E-005 
       Octanol/air (Koa) model:  1.07E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.7955 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.225 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.007 Hrs
   Fraction sorbed to airborne particulates (phi): 1.86E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4036
      Log Koc:  3.606 

 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 = 3.067 (BCF = 1166)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.00348 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.495  hours
    Half-Life from Model Lake :      121.8  hours   (5.075 days)

 Removal In Wastewater Treatment:
    Total removal:              82.86  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    63.56  percent
    Total to Air:               18.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.106           0.714        1000       
   Water     13.6            360          1000       
   Soil      74.1            720          1000       
   Sediment  12.2            3.24e+003    0          
     Persistence Time: 458 hr

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