ChemSpider 2D Image | (1,1,1,2,2,3,3-~2~H_7_)Hexane | C6H7D7

(1,1,1,2,2,3,3-2H7)Hexane

  • Molecular FormulaC6H7D7
  • Average mass93.218 Da
  • Monoisotopic mass93.153488 Da
  • ChemSpider ID457445
  • Non-standard isotope - Non-standard isotope


More details:






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

(1,1,1,2,2,3,3-2H7)Hexan [German] [ACD/IUPAC Name]
(1,1,1,2,2,3,3-2H7)Hexane [ACD/IUPAC Name]
(1,1,1,2,2,3,3-2H7)Hexane [French] [ACD/IUPAC Name]
Hexane-1,1,1,2,2,3,3-d7 [ACD/Index Name]
Hexane-d7
n-Hexane-1,1,1,2,2,3,3-d7

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.7±0.1 g/cm3
Boiling Point: 68.5±3.0 °C at 760 mmHg
Vapour Pressure: 150.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.9±0.0 kJ/mol
Flash Point: -23.3±0.0 °C
Index of Refraction: 1.384
Molar Refractivity: 29.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 344.21
ACD/KOC (pH 5.5): 2277.53
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 344.21
ACD/KOC (pH 7.4): 2277.53
Polar Surface Area: 0 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 20.3±3.0 dyne/cm
Molar Volume: 127.6±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) =  3.29
    Log Kow (Exper. database match) =  3.90
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  71.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -93.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  150  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -95.3 deg C
    BP  (exp database):  68.7 deg C
    VP  (exp database):  1.51E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  17.24
       log Kow used: 3.90 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  9.5 mg/L (25 deg C)
        Exper. Ref:  MCAULIFFE,C (1966)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.811 mg/L
    Wat Sol (Exper. database match) =  9.50
       Exper. Ref:  MCAULIFFE,C (1966)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E+000  atm-m3/mole
   Group Method:   1.69E+000  atm-m3/mole
   Exper Database: 1.80E+00  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.866E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (exp database)
  Log Kaw used:  1.867  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.033
      Log Koa (experimental database):  2.400

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8149
   Biowin2 (Non-Linear Model)     :   0.9741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3071  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9925  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6542
   Biowin6 (MITI Non-Linear Model):   0.8575
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4632
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6721
     BioHC Half-Life (days)     :   4.6995

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.01E+004 Pa (151 mm Hg)
  Log Koa (Exp database): 2.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-010 
       Octanol/air (Koa) model:  6.17E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-009 
       Mackay model           :  1.19E-008 
       Octanol/air (Koa) model:  4.93E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4583 E-12 cm3/molecule-sec
      Half-Life =     1.960 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.65E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149
      Log Koc:  2.173 

 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 = 2.303 (BCF = 200.9)
       log Kow used: 3.90 (expkow database)

 Volatilization from Water:
    Henry LC:  1.8 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.9476  hours   (56.86 min)
    Half-Life from Model Lake :      88.18  hours   (3.674 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.87  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    14.52  percent
    Total to Air:               85.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       35.6            45.8         1000       
   Water     55.9            208          1000       
   Soil      4.76            416          1000       
   Sediment  3.71            1.87e+003    0          
     Persistence Time: 87.2 hr




                    

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