ChemSpider 2D Image | 3,3-Dimethyl-1,4-pentadiene | C7H12

3,3-Dimethyl-1,4-pentadiene

  • Molecular FormulaC7H12
  • Average mass96.170 Da
  • Monoisotopic mass96.093903 Da
  • ChemSpider ID120611

More details:

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

1,4-Pentadiene, 3,3-dimethyl- [ACD/Index Name]
1112-35-2 [RN]
3,3-Dimethyl-1,4-pentadien [German] [ACD/IUPAC Name]
3,3-Dimethyl-1,4-pentadiene [ACD/IUPAC Name]
3,3-Diméthyl-1,4-pentadiène [French] [ACD/IUPAC Name]
1,4-Pentadiene,3,3-dimethyl-
MFCD00060852

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

Density: 0.7±0.1 g/cm3
Boiling Point: 78.1±10.0 °C at 760 mmHg
Vapour Pressure: 103.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.6±0.8 kJ/mol
Flash Point: -4.8±21.8 °C
Index of Refraction: 1.419
Molar Refractivity: 33.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 141.20
ACD/KOC (pH 5.5): 1203.53
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 141.20
ACD/KOC (pH 7.4): 1203.53
Polar Surface Area: 0 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 19.9±3.0 dyne/cm
Molar Volume: 134.3±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  67.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -89.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  156  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  43.89
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  211.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.498E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  0.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5178
   Biowin2 (Non-Linear Model)     :   0.4800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7745  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5316
   Biowin6 (MITI Non-Linear Model):   0.5886
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0984
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9307
     BioHC Half-Life (days)     :   8.5248

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.03E+004 Pa (152 mm Hg)
  Log Koa (Koawin est  ): 2.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-010 
       Octanol/air (Koa) model:  6.73E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.35E-009 
       Mackay model           :  1.18E-008 
       Octanol/air (Koa) model:  5.38E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.9346 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.425 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 8.59E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  192
      Log Koc:  2.283 

 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 = 1.914 (BCF = 82.09)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.224 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.003  hours
    Half-Life from Model Lake :      93.17  hours   (3.882 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.90  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     5.70  percent
    Total to Air:               93.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.41            4.57         1000       
   Water     78.6            360          1000       
   Soil      12.2            720          1000       
   Sediment  2.85            3.24e+003    0          
     Persistence Time: 78.2 hr

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