ChemSpider 2D Image | (2S)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl formate | C11H18O2

(2S)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl formate

  • Molecular FormulaC11H18O2
  • Average mass182.259 Da
  • Monoisotopic mass182.130676 Da
  • ChemSpider ID56175
  • defined stereocentres - 1 of 3 defined stereocentres


More details:






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

(2S)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl formate [ACD/IUPAC Name]
(2S)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-ylformiat [German] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, formate, (2S)- [ACD/Index Name]
Formiate de (2S)-1,7,7-triméthylbicyclo[2.2.1]hept-2-yle [French] [ACD/IUPAC Name]
(2S)-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-YL FORMATE
1,7,7-Trimethylbicyclo(2.2.1)heptan-2-yl formate, exo-
1200-67-5 [RN]
2-Bornyl formate, exo-
2-Camphanyl formate, exo-
Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, formate, (1R,2R,4R)-rel-
More...

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

AI3-09494 [DBID]
FEMA No. 2162 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 213.6±7.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 78.7±15.6 °C
Index of Refraction: 1.483
Molar Refractivity: 50.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.55
ACD/KOC (pH 5.5): 1074.77
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.55
ACD/KOC (pH 7.4): 1074.77
Polar Surface Area: 26 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 33.5±5.0 dyne/cm
Molar Volume: 178.5±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.199  (Modified Grain method)
    Subcooled liquid VP: 0.216 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):  80.06
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-004  atm-m3/mole
   Group Method:   1.65E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.961E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -1.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4671
   Biowin2 (Non-Linear Model)     :   0.7415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5124  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7342
   Biowin6 (MITI Non-Linear Model):   0.7344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1804
 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):  28.8 Pa (0.216 mm Hg)
  Log Koa (Koawin est  ): 4.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-007 
       Octanol/air (Koa) model:  2.05E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.76E-006 
       Mackay model           :  8.33E-006 
       Octanol/air (Koa) model:  1.64E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6990 E-12 cm3/molecule-sec
      Half-Life =     1.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.05E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  328.1
      Log Koc:  2.516 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.171E+001  L/mol-sec
  Kb Half-Life at pH 8:      16.436  hours  
  Kb Half-Life at pH 7:       6.848  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.848 (BCF = 70.53)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.000165 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.168  hours
    Half-Life from Model Lake :      180.5  hours   (7.52 days)

 Removal In Wastewater Treatment:
    Total removal:              15.93  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.88  percent
    Total to Air:                6.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.7             33.3         1000       
   Water     13.6            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.631           8.1e+003     0          
     Persistence Time: 918 hr




                    

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