ChemSpider 2D Image | (6R,7S)-6,7-Dimethyl-N-(2-phenylethyl)-4-oxatricyclo[4.3.0.0~3,7~]nonane-3-carboxamide | C19H25NO2

(6R,7S)-6,7-Dimethyl-N-(2-phenylethyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide

  • Molecular FormulaC19H25NO2
  • Average mass299.407 Da
  • Monoisotopic mass299.188538 Da
  • ChemSpider ID17463456

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(6R,7S)-6,7-Dimethyl-N-(2-phenylethyl)-4-oxatricyclo[4.3.0.03,7]nonan-3-carboxamid [German] [ACD/IUPAC Name]
(6R,7S)-6,7-Dimethyl-N-(2-phenylethyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide [ACD/IUPAC Name]
(6R,7S)-6,7-Diméthyl-N-(2-phényléthyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide [French] [ACD/IUPAC Name]
1,4-Methano-1H-cyclopenta[c]furan-1-carboxamide, hexahydro-3a,6a-dimethyl-N-(2-phenylethyl)-, (3aR,6aS)- [ACD/Index Name]
1212434-20-2 [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: 473.6±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.2±25.7 °C
Index of Refraction: 1.589
Molar Refractivity: 85.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 211.22
ACD/KOC (pH 5.5): 1605.68
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 211.22
ACD/KOC (pH 7.4): 1605.68
Polar Surface Area: 38 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 254.3±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-008  (Modified Grain method)
    Subcooled liquid VP: 1.33E-006 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):  31.3
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.627 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.965E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -9.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0988
   Biowin2 (Non-Linear Model)     :   0.0084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7854  (months      )
   Biowin4 (Primary Survey Model) :   3.0875  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2793
   Biowin6 (MITI Non-Linear Model):   0.0846
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9462
 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):  0.000177 Pa (1.33E-006 mm Hg)
  Log Koa (Koawin est  ): 12.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  0.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.379 
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1785 E-12 cm3/molecule-sec
      Half-Life =     0.394 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.723 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.039E+004
      Log Koc:  4.017 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.642 (BCF = 43.81)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.463E+007  hours   (1.86E+006 days)
    Half-Life from Model Lake : 4.869E+008  hours   (2.029E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.000208        9.44         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.29            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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