ChemSpider 2D Image | 3-[(5-Chloro-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid | C16H18ClNO4

3-[(5-Chloro-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

  • Molecular FormulaC16H18ClNO4
  • Average mass323.771 Da
  • Monoisotopic mass323.092438 Da
  • ChemSpider ID3613377

More details:

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

3-[(5-Chlor-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptan-2-carbonsäure [German] [ACD/IUPAC Name]
3-[(5-Chloro-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid [ACD/IUPAC Name]
Acide 3-[(5-chloro-2-méthoxyphényl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylique [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptane-2-carboxylic acid, 3-[[(5-chloro-2-methoxyphenyl)amino]carbonyl]- [ACD/Index Name]
2-[(5-CHLORO-2-METHOXYPHENYL)CARBAMOYL]BICYCLO[2.2.1]HEPTANE-3-CARBOXYLIC ACID
3-[(5-chloro-2-methoxyanilino)carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
3-[N-(5-chloro-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
3-{[(5-chloro-2-methoxyphenyl)amino]carbonyl}bicyclo[2.2.1]heptane-2-carboxylic acid
MFCD01993732

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

AK-968/15360869 [DBID]
BIM-0046656.P001 [DBID]
CBMicro_046666 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 536.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 278.0±28.7 °C
Index of Refraction: 1.623
Molar Refractivity: 81.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 10.95
ACD/KOC (pH 5.5): 95.38
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.51
Polar Surface Area: 76 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 232.0±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-010  (Modified Grain method)
    Subcooled liquid VP: 2.97E-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):  53.37
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.443E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -13.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8257
   Biowin2 (Non-Linear Model)     :   0.8785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5293  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8834  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3921
   Biowin6 (MITI Non-Linear Model):   0.0421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3374
 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):  3.96E-006 Pa (2.97E-008 mm Hg)
  Log Koa (Koawin est  ): 15.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.758 
       Octanol/air (Koa) model:  1.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3355 E-12 cm3/molecule-sec
      Half-Life =     0.458 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.500 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  169
      Log Koc:  2.228 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.923E+011  hours   (2.051E+010 days)
    Half-Life from Model Lake :  5.37E+012  hours   (2.238E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       7.4e-007        11           1000       
   Water     15.1            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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