ChemSpider 2D Image | Tricyclo[5.2.1.0~2,6~]dec-3-ylmethyl formate | C12H18O2

Tricyclo[5.2.1.02,6]dec-3-ylmethyl formate

  • Molecular FormulaC12H18O2
  • Average mass194.270 Da
  • Monoisotopic mass194.130676 Da
  • ChemSpider ID2299225

More details:

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

4,7-Methano-1H-indene-1-methanol, octahydro-, formate [ACD/Index Name]
Formiate de tricyclo[5.2.1.02,6]déc-3-ylméthyle [French] [ACD/IUPAC Name]
Tricyclo[5.2.1.02,6]dec-3-ylmethyl formate [ACD/IUPAC Name]
Tricyclo[5.2.1.02,6]dec-3-ylmethylformiat [German] [ACD/IUPAC Name]
268-286-1 [EINECS]
3(4)-Hydroxymethyltricyclo(5.2.1.02,6)decane formate
4,7-Methano-1H-indenemethanol, octahydro-, formate
68039-78-1 [RN]
Octahydro-4,7-methano-1H-indenemethyl formate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 277.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 170.9±5.7 °C
Index of Refraction: 1.504
Molar Refractivity: 53.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.90
ACD/KOC (pH 5.5): 1189.46
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.90
ACD/KOC (pH 7.4): 1189.46
Polar Surface Area: 26 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 180.7±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0188  (Modified Grain method)
    Subcooled liquid VP: 0.0269 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):  126.8
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.036 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-004  atm-m3/mole
   Group Method:   2.34E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.790E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -1.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8292
   Biowin2 (Non-Linear Model)     :   0.9870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9101  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7964  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6882
   Biowin6 (MITI Non-Linear Model):   0.5813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6311
 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):  3.59 Pa (0.0269 mm Hg)
  Log Koa (Koawin est  ): 4.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E-007 
       Octanol/air (Koa) model:  1.75E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.02E-005 
       Mackay model           :  6.69E-005 
       Octanol/air (Koa) model:  1.4E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2595 E-12 cm3/molecule-sec
      Half-Life =     0.750 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.001 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.86E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  960.4
      Log Koc:  2.982 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.316E+000  L/mol-sec
  Kb Half-Life at pH 8:      23.152  hours  
  Kb Half-Life at pH 7:       9.647  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.614 (BCF = 41.16)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       36.3  hours   (1.512 days)
    Half-Life from Model Lake :      512.8  hours   (21.37 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.61  percent
    Total to Air:                1.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.63            18           1000       
   Water     24.2            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.412           3.24e+003    0          
     Persistence Time: 453 hr

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