ChemSpider 2D Image | 2-Furylmethyl (1S,2R,6R,7R)-tricyclo[5.2.1.0~2,6~]decane-2-carboxylate | C16H20O3

2-Furylmethyl (1S,2R,6R,7R)-tricyclo[5.2.1.02,6]decane-2-carboxylate

  • Molecular FormulaC16H20O3
  • Average mass260.328 Da
  • Monoisotopic mass260.141235 Da
  • ChemSpider ID160059

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,2R,6R,7R)-Tricyclo[5.2.1.02,6]décane-2-carboxylate de 2-furylméthyle [French] [ACD/IUPAC Name]
2-Furylmethyl (1S,2R,6R,7R)-tricyclo[5.2.1.02,6]decane-2-carboxylate [ACD/IUPAC Name]
2-Furylmethyl-(1S,2R,6R,7R)-tricyclo[5.2.1.02,6]decan-2-carboxylat [German] [ACD/IUPAC Name]
4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, 2-furanylmethyl ester, (3aR,4S,7R,7aR)- [ACD/Index Name]
(2R,3R)-2,3-BIS[(4-METHYLBENZOYL)OXY]BUTANEDIOIC ACID- 6,8-DIMETHYL-1-PENTYL-8,9-DIDEHYDROERGOLINE(1:1)
109430-02-6 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 347.2±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 163.8±20.9 °C
Index of Refraction: 1.562
Molar Refractivity: 69.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 453.71
ACD/KOC (pH 5.5): 2775.40
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 453.71
ACD/KOC (pH 7.4): 2775.40
Polar Surface Area: 39 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 215.3±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.99E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000427 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):  5.63
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3702 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.861E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -3.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6139
   Biowin2 (Non-Linear Model)     :   0.8413
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5520  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5477  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4736
   Biowin6 (MITI Non-Linear Model):   0.2936
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2216
 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):  0.0569 Pa (0.000427 mm Hg)
  Log Koa (Koawin est  ): 7.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E-005 
       Octanol/air (Koa) model:  5.86E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0019 
       Mackay model           :  0.0042 
       Octanol/air (Koa) model:  0.000469 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.6674 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00305 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.828E+004
      Log Koc:  4.262 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.581E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.373  days   
  Kb Half-Life at pH 7:      83.730  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.515 (BCF = 327.4)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      62.59  hours   (2.608 days)
    Half-Life from Model Lake :      818.1  hours   (34.09 days)

 Removal In Wastewater Treatment:
    Total removal:              39.29  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.39  percent
    Total to Air:                0.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.105           2.3          1000       
   Water     15.7            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  5.62            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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