ChemSpider 2D Image | MFCD00142748 | C8D18

MFCD00142748

  • Molecular FormulaC8D18
  • Average mass132.339 Da
  • Monoisotopic mass132.253830 Da
  • ChemSpider ID17340740

  • Non-standard isotope - Non-standard isotope

More details:

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

2,2,4-Tri(methyl-d3)pentane-1,1,1,3,3,4,5,5,5-d9
2,2,4-Trimethylpentane-d18
2,2,4-Tris[(2H3)methyl](2H9)pentan [German] [ACD/IUPAC Name]
2,2,4-Tris[(2H3)methyl](2H9)pentane [ACD/IUPAC Name]
2,2,4-Tris[(2H3)méthyl](2H9)pentane [French] [ACD/IUPAC Name]
51685-57-5 [RN]
Isooctane-d18
MFCD00142748
Pentane-1,1,1,3,3,4,5,5,5-d9, 2,2,4-tri(methyl-d3)- [ACD/Index Name]
2,2,4-TRIMETHYLPENTANE (D18, 98%)

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

456322_ALDRICH [DBID]

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

Density: 0.7±0.1 g/cm3
Boiling Point: 98.8±7.0 °C at 760 mmHg
Vapour Pressure: 45.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.8±0.0 kJ/mol
Flash Point: -7.8±0.0 °C
Index of Refraction: 1.400
Molar Refractivity: 39.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 355.72
ACD/KOC (pH 5.5): 2331.79
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 355.72
ACD/KOC (pH 7.4): 2331.79
Polar Surface Area: 0 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 20.6±3.0 dyne/cm
Molar Volume: 161.0±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  81.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -85.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  44.6  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -107.3 deg C
    BP  (exp database):  99.2 deg C
    VP  (exp database):  4.93E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.91
       log Kow used: 4.09 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.44 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6014 mg/L
    Wat Sol (Exper. database match) =  2.44
       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 :   3.01E+000  atm-m3/mole
   Group Method:   4.88E+000  atm-m3/mole
   Exper Database: 3.04E+00  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.764E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  2.094  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5092
   Biowin2 (Non-Linear Model)     :   0.4166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7346  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5295  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4407
   Biowin6 (MITI Non-Linear Model):   0.5134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0359
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0373
     BioHC Half-Life (days)     :  10.8957

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.57E+003 Pa (49.3 mm Hg)
  Log Koa (Koawin est  ): 1.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.56E-010 
       Octanol/air (Koa) model:  2.43E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.65E-008 
       Mackay model           :  3.65E-008 
       Octanol/air (Koa) model:  1.95E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6356 E-12 cm3/molecule-sec
      Half-Life =     2.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.65E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  275.5
      Log Koc:  2.440 

 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 = 2.446 (BCF = 279.2)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.04 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.091  hours
    Half-Life from Model Lake :      101.5  hours   (4.23 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.93  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:    19.78  percent
    Total to Air:               80.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       29.2            69.8         1000       
   Water     52.8            900          1000       
   Soil      2.66            1.8e+003     1000       
   Sediment  15.4            8.1e+003     0          
     Persistence Time: 148 hr

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