ChemSpider 2D Image | 2,2-Dimethyl-3,4-decadiene | C12H22

2,2-Dimethyl-3,4-decadiene

  • Molecular FormulaC12H22
  • Average mass166.303 Da
  • Monoisotopic mass166.172150 Da
  • ChemSpider ID128409

More details:

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

2,2-Dimethyl-3,4-decadien [German] [ACD/IUPAC Name]
2,2-Dimethyl-3,4-decadiene [ACD/IUPAC Name]
2,2-Diméthyl-3,4-décadiène [French] [ACD/IUPAC Name]
2,2-Dimethyldeca-3,4-diene
3,4-Decadiene, 2,2-dimethyl- [ACD/Index Name]
(-)-2,2-dimethyl-3,4-decadiene
121959-79-3 [RN]
3,4-Decadiene,2,2-dimethyl-, (S)- (9CI)
61092-75-9 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 208.7±7.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 42.7±0.8 kJ/mol
Flash Point: 71.1±13.0 °C
Index of Refraction: 1.440
Molar Refractivity: 57.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5658.67
ACD/KOC (pH 5.5): 16896.05
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5658.67
ACD/KOC (pH 7.4): 16896.05
Polar Surface Area: 0 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 17.9±3.0 dyne/cm
Molar Volume: 218.9±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.703  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2066
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3217 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.446E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  1.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5929
   Biowin2 (Non-Linear Model)     :   0.6830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9179  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7234  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4967
   Biowin6 (MITI Non-Linear Model):   0.4941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1772
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0291
     BioHC Half-Life (days)     :  10.6925

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  85.9 Pa (0.644 mm Hg)
  Log Koa (Koawin est  ): 4.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E-008 
       Octanol/air (Koa) model:  3.44E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.26E-006 
       Mackay model           :  2.8E-006 
       Octanol/air (Koa) model:  2.75E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.7929 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.044 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.097500 E-17 cm3/molecule-sec
      Half-Life =    11.754 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.03E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2062
      Log Koc:  3.314 

 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 = 3.767 (BCF = 5845)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.1 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.317  hours
    Half-Life from Model Lake :      122.5  hours   (5.104 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.71  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    58.65  percent
    Total to Air:               40.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.565           4.03         1000       
   Water     10              360          1000       
   Soil      35.4            720          1000       
   Sediment  54              3.24e+003    0          
     Persistence Time: 559 hr

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