ChemSpider 2D Image | (2E)-2-Methyl(1,1,1-~2~H_3_)-2-pentene | C6H9D3

(2E)-2-Methyl(1,1,1-2H3)-2-pentene

  • Molecular FormulaC6H9D3
  • Average mass87.178 Da
  • Monoisotopic mass87.112732 Da
  • ChemSpider ID45828

  • Non-standard isotope - Non-standard isotope

More details:

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

(2E)-2-Methyl(1,1,1-2H3)-2-penten [German] [ACD/IUPAC Name]
(2E)-2-Methyl(1,1,1-2H3)-2-pentene [ACD/IUPAC Name]
(2E)-2-Méthyl(1,1,1-2H3)-2-pentène [French] [ACD/IUPAC Name]
2-Pentene-1,1,1-d3, 2-methyl-, (2E)- [ACD/Index Name]
2-METHYL-2-PENTENE-1,1,1-D3 (TRANS)
2-PENTENE-1,1,1-D3,2-METHYL-, (2E)-
69432-95-7 [RN]

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

Density: 0.7±0.1 g/cm3
Boiling Point: 67.1±3.0 °C at 760 mmHg
Vapour Pressure: 159.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.6±0.8 kJ/mol
Flash Point: -23.3±0.0 °C
Index of Refraction: 1.406
Molar Refractivity: 29.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 181.45
ACD/KOC (pH 5.5): 1440.19
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 181.45
ACD/KOC (pH 7.4): 1440.19
Polar Surface Area: 0 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 19.5±3.0 dyne/cm
Molar Volume: 121.0±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  72.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -103.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  159  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -135 deg C
    BP  (exp database):  67.3 deg C
    VP  (exp database):  1.58E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  79.26
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-001  atm-m3/mole
   Group Method:   3.88E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.221E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  1.311  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7075
   Biowin2 (Non-Linear Model)     :   0.8598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0132  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5186
   Biowin6 (MITI Non-Linear Model):   0.6485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.2589
     BioHC Half-Life (days)     :   1.8150

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.11E+004 Pa (158 mm Hg)
  Log Koa (Koawin est  ): 1.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-010 
       Octanol/air (Koa) model:  1.62E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.14E-009 
       Mackay model           :  1.14E-008 
       Octanol/air (Koa) model:  1.29E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.2733 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.454 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.27E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.096 

 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 = 1.709 (BCF = 51.23)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.5 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9372  hours   (56.23 min)
    Half-Life from Model Lake :      87.15  hours   (3.631 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.49  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     3.29  percent
    Total to Air:               96.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.925           0.524        1000       
   Water     92.8            360          1000       
   Soil      4.33            720          1000       
   Sediment  1.98            3.24e+003    0          
     Persistence Time: 66.2 hr

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