ChemSpider 2D Image | 4-(~2~H_3_)Methyl(5,5,5-~2~H_3_)-1-pentene | C6H6D6

4-(2H3)Methyl(5,5,5-2H3)-1-pentene

  • Molecular FormulaC6H6D6
  • Average mass90.197 Da
  • Monoisotopic mass90.131561 Da
  • ChemSpider ID8829526

  • Non-standard isotope - Non-standard isotope

More details:

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

1-Pentene-5,5,5-d3, 4-(methyl-d3)- [ACD/Index Name]
4-(2H3)Methyl(5,5,5-2H3)-1-penten [German] [ACD/IUPAC Name]
4-(2H3)Methyl(5,5,5-2H3)-1-pentene [ACD/IUPAC Name]
4-(2H3)Méthyl(5,5,5-2H3)-1-pentène [French] [ACD/IUPAC Name]

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

Density: 0.7±0.1 g/cm3
Boiling Point: 56.2±7.0 °C at 760 mmHg
Vapour Pressure: 242.3±0.0 mmHg at 25°C
Enthalpy of Vaporization: 28.7±0.8 kJ/mol
Flash Point: -31.7±0.0 °C
Index of Refraction: 1.395
Molar Refractivity: 29.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 137.02
ACD/KOC (pH 5.5): 1177.96
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 137.02
ACD/KOC (pH 7.4): 1177.96
Polar Surface Area: 0 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 19.1±3.0 dyne/cm
Molar Volume: 123.0±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  54.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -107.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  265  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -153.6 deg C
    BP  (exp database):  53.9 deg C
    VP  (exp database):  2.72E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  87.64
       log Kow used: 3.08 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  48 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.93 mg/L
    Wat Sol (Exper. database match) =  48.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-001  atm-m3/mole
   Group Method:   6.43E-001  atm-m3/mole
   Exper Database: 6.28E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.348E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  1.410  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.670
      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)    :   0.4799
   Biowin6 (MITI Non-Linear Model):   0.6342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3165
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6335
     BioHC Half-Life (days)     :   4.3000

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.63E+004 Pa (272 mm Hg)
  Log Koa (Koawin est  ): 1.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E-011 
       Octanol/air (Koa) model:  1.15E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.99E-009 
       Mackay model           :  6.62E-009 
       Octanol/air (Koa) model:  9.19E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.1696 E-12 cm3/molecule-sec
      Half-Life =     0.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.254 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 4.8E-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 = 1.670 (BCF = 46.79)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.628 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      0.937  hours   (56.22 min)
    Half-Life from Model Lake :      87.14  hours   (3.631 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.60  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     2.97  percent
    Total to Air:               96.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.64            6.41         1000       
   Water     85.6            360          1000       
   Soil      3.11            720          1000       
   Sediment  1.66            3.24e+003    0          
     Persistence Time: 71.8 hr

Click to predict properties on the Chemicalize site


Advertisement