ChemSpider 2D Image | N-(4-Chlorobenzyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide | C17H20ClNO3

N-(4-Chlorobenzyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

  • Molecular FormulaC17H20ClNO3
  • Average mass321.799 Da
  • Monoisotopic mass321.113159 Da
  • ChemSpider ID2232381

More details:

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

2-Oxabicyclo[2.2.1]heptane-1-carboxamide, N-[(4-chlorophenyl)methyl]-4,7,7-trimethyl-3-oxo- [ACD/Index Name]
N-(4-Chlorbenzyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-carboxamid [German] [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-4,7,7-triméthyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide [French] [ACD/IUPAC Name]
N-(4-chlorobenzyl)-2-keto-1,7,7-trimethyl-3-oxabicyclo[2.2.1]heptane-4-carboxamide
N-[(4-chlorophenyl)methyl](4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptyl)carboxamide
N-[(4-chlorophenyl)methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

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

MLS000537882 [DBID]
SMR000144124 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 530.0±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 274.3±28.2 °C
Index of Refraction: 1.573
Molar Refractivity: 83.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.65
ACD/KOC (pH 5.5): 303.94
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.65
ACD/KOC (pH 7.4): 303.94
Polar Surface Area: 55 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 253.4±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-009  (Modified Grain method)
    Subcooled liquid VP: 8.15E-008 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):  124.3
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.298 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.577E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -8.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2445
   Biowin2 (Non-Linear Model)     :   0.1218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7311  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1922  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4520
   Biowin6 (MITI Non-Linear Model):   0.1726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8327
 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):  1.09E-005 Pa (8.15E-008 mm Hg)
  Log Koa (Koawin est  ): 11.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.276 
       Octanol/air (Koa) model:  0.0354 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  0.739 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2741 E-12 cm3/molecule-sec
      Half-Life =     0.700 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.403 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6568
      Log Koc:  3.817 

 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 = 0.983 (BCF = 9.611)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.994E+007  hours   (1.664E+006 days)
    Half-Life from Model Lake : 4.357E+008  hours   (1.815E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.00155         16.8         1000       
   Water     18.5            4.32e+003    1000       
   Soil      81.4            8.64e+003    1000       
   Sediment  0.0973          3.89e+004    0          
     Persistence Time: 3.56e+003 hr

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