ChemSpider 2D Image | 1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl hexopyranuronate | C16H26O7

1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl hexopyranuronate

  • Molecular FormulaC16H26O7
  • Average mass330.373 Da
  • Monoisotopic mass330.167847 Da
  • ChemSpider ID277051

More details:

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

1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl hexopyranuronate [ACD/IUPAC Name]
1,7,7-Trimethylbicyclo[2.2.1]hept-2-ylhexopyranuronat [German] [ACD/IUPAC Name]
Hexopyranuronate de 1,7,7-triméthylbicyclo[2.2.1]hept-2-yle [French] [ACD/IUPAC Name]
Hexopyranuronic acid, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester [ACD/Index Name]

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

NSC226834 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 456.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±6.0 kJ/mol
Flash Point: 161.9±22.2 °C
Index of Refraction: 1.577
Molar Refractivity: 79.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 2.06
ACD/KOC (pH 5.5): 58.34
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 2.06
ACD/KOC (pH 7.4): 58.34
Polar Surface Area: 116 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 62.4±5.0 dyne/cm
Molar Volume: 240.1±5.0 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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-012  (Modified Grain method)
    Subcooled liquid VP: 2.6E-010 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):  1040
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.710E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -12.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6841
   Biowin2 (Non-Linear Model)     :   0.4980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8163  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8012  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0018
   Biowin6 (MITI Non-Linear Model):   0.5008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2907
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.47E-008 Pa (2.6E-010 mm Hg)
  Log Koa (Koawin est  ): 13.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  86.5 
       Octanol/air (Koa) model:  8.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.5345 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.358 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.451E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.875  days   
  Kb Half-Life at pH 7:       2.324  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.105 (BCF = 1.274)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  8.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.267E+011  hours   (5.279E+009 days)
    Half-Life from Model Lake : 1.382E+012  hours   (5.759E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000827        2.71         1000       
   Water     34.2            360          1000       
   Soil      65.8            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 612 hr

Click to predict properties on the Chemicalize site


Advertisement