ChemSpider 2D Image | 1,6-Heptadien-4-ylbenzene | C13H16

1,6-Heptadien-4-ylbenzene

  • Molecular FormulaC13H16
  • Average mass172.266 Da
  • Monoisotopic mass172.125198 Da
  • ChemSpider ID23905

More details:

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

1,6-Heptadien-4-ylbenzene [ACD/IUPAC Name]
1,6-Heptadién-4-ylbenzène [French] [ACD/IUPAC Name]
1,6-Heptadien-4-ylbenzol [German] [ACD/IUPAC Name]
Benzene, [1-(2-propen-1-yl)-3-buten-1-yl]- [ACD/Index Name]
13064-21-6 [RN]
HEPTA-1,6-DIEN-4-YLBENZENE

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

Density: 0.9±0.1 g/cm3
Boiling Point: 230.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 44.8±0.8 kJ/mol
Flash Point: 87.2±10.3 °C
Index of Refraction: 1.509
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1036.94
ACD/KOC (pH 5.5): 5015.06
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1036.94
ACD/KOC (pH 7.4): 5015.06
Polar Surface Area: 0 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 195.7±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0629  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.443
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-002  atm-m3/mole
   Group Method:   4.88E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.836E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -0.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8483
   Biowin2 (Non-Linear Model)     :   0.9497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7656  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5356  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3669
   Biowin6 (MITI Non-Linear Model):   0.3648
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1066
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3138
     BioHC Half-Life (days)     :  20.5959

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.96 Pa (0.0597 mm Hg)
  Log Koa (Koawin est  ): 5.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.77E-007 
       Octanol/air (Koa) model:  4.58E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.36E-005 
       Mackay model           :  3.01E-005 
       Octanol/air (Koa) model:  3.67E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.4586 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.055 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 2.19E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.038E+004
      Log Koc:  4.016 

 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 = 3.258 (BCF = 1812)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.00488 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.497  hours
    Half-Life from Model Lake :      126.4  hours   (5.266 days)

 Removal In Wastewater Treatment:
    Total removal:              87.72  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    70.90  percent
    Total to Air:               16.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.396           3.02         1000       
   Water     12.3            360          1000       
   Soil      68.5            720          1000       
   Sediment  18.9            3.24e+003    0          
     Persistence Time: 498 hr

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