ChemSpider 2D Image | 3-(Acetoxymethyl)bicyclo[1.1.0]but-1-ylium | C7H9O2

3-(Acetoxymethyl)bicyclo[1.1.0]but-1-ylium

  • Molecular FormulaC7H9O2
  • Average mass125.145 Da
  • Monoisotopic mass125.059708 Da
  • ChemSpider ID8280389

  • Charge - Charge

More details:

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

3-(Acetoxymethyl)bicyclo[1.1.0]but-1-ylium [ACD/IUPAC Name]
3-(Acetoxymethyl)bicyclo[1.1.0]but-1-ylium [German] [ACD/IUPAC Name]
3-(Acétoxyméthyl)bicyclo[1.1.0]but-1-ylium [French] [ACD/IUPAC Name]
Bicyclo[1.1.0]but-1-ylium-3-methanol, acetate [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 26 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  140.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2147
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1995.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-004  atm-m3/mole
   Group Method:   8.48E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.894E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -2.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6777
   Biowin2 (Non-Linear Model)     :   0.9727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8485  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8499
   Biowin6 (MITI Non-Linear Model):   0.9256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4195
 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):  776 Pa (5.82 mm Hg)
  Log Koa (Koawin est  ): 4.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E-009 
       Octanol/air (Koa) model:  4.82E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.4E-007 
       Mackay model           :  3.09E-007 
       Octanol/air (Koa) model:  3.86E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9382 E-12 cm3/molecule-sec
      Half-Life =     5.518 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    66.221 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.24E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.57
      Log Koc:  1.563 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.997E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.716  days   
  Kb Half-Life at pH 7:       5.495  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.785 (BCF = 6.09)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       78.7  hours   (3.279 days)
    Half-Life from Model Lake :      952.7  hours   (39.69 days)

 Removal In Wastewater Treatment:
    Total removal:               2.65  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:                0.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.3             132          1000       
   Water     31.4            360          1000       
   Soil      63.2            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 428 hr

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