ChemSpider 2D Image | 1,2-Dideoxy-1,1,2-tris(3,4-dimethylphenyl)hexitol | C30H38O4

1,2-Dideoxy-1,1,2-tris(3,4-dimethylphenyl)hexitol

  • Molecular FormulaC30H38O4
  • Average mass462.620 Da
  • Monoisotopic mass462.277008 Da
  • ChemSpider ID234476

More details:

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

1,2-Dideoxy-1,1,2-tris(3,4-dimethylphenyl)hexitol [ACD/IUPAC Name]
1,2-Didesoxy-1,1,2-tris(3,4-dimethylphenyl)hexitol [German] [ACD/IUPAC Name]
1,2-Didésoxy-1,1,2-tris(3,4-diméthylphényl)hexitol [French] [ACD/IUPAC Name]
Hexitol, 1,2-dideoxy-1,1,2-tris(3,4-dimethylphenyl)- [ACD/Index Name]

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

NSC105570 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 678.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.6±3.0 kJ/mol
Flash Point: 289.0±26.1 °C
Index of Refraction: 1.603
Molar Refractivity: 138.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6749.36
ACD/KOC (pH 5.5): 19168.03
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6749.35
ACD/KOC (pH 7.4): 19167.99
Polar Surface Area: 81 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 402.4±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) =  6.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-018  (Modified Grain method)
    Subcooled liquid VP: 1.6E-015 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.003172
       log Kow used: 6.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.314E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.55  (KowWin est)
  Log Kaw used:  -10.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5996
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2179  (months      )
   Biowin4 (Primary Survey Model) :   3.1498  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1810
   Biowin6 (MITI Non-Linear Model):   0.0379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3567
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.13E-013 Pa (1.6E-015 mm Hg)
  Log Koa (Koawin est  ): 17.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E+007 
       Octanol/air (Koa) model:  4.13E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.9480 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.493 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.305E+006
      Log Koc:  6.115 

 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 = 3.692 (BCF = 4919)
       log Kow used: 6.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.441E+009  hours   (1.017E+008 days)
    Half-Life from Model Lake : 2.662E+010  hours   (1.109E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.50  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.72  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0272          2.99         1000       
   Water     1.85            1.44e+003    1000       
   Soil      33.7            2.88e+003    1000       
   Sediment  64.4            1.3e+004     0          
     Persistence Time: 4.51e+003 hr

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