ChemSpider 2D Image | 4-Chloro-2-[(cyclopropylcarbonyl)amino]benzoic acid | C11H10ClNO3

4-Chloro-2-[(cyclopropylcarbonyl)amino]benzoic acid

  • Molecular FormulaC11H10ClNO3
  • Average mass239.655 Da
  • Monoisotopic mass239.034927 Da
  • ChemSpider ID11862782

More details:






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

4-Chlor-2-[(cyclopropylcarbonyl)amino]benzoesäure [German] [ACD/IUPAC Name]
4-Chloro-2-[(cyclopropylcarbonyl)amino]benzoic acid [ACD/IUPAC Name]
Acide 4-chloro-2-[(cyclopropylcarbonyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-chloro-2-[(cyclopropylcarbonyl)amino]- [ACD/Index Name]
[926242-52-6]
4-Chloro-2-(cyclopropanecarboxamido)benzoic acid
4-CHLORO-2-CYCLOPROPANEAMIDOBENZOIC ACID
926242-52-6 [RN]
D-Tryptophan methyl ester hydrochloride
http:////www.amadischem.com/proen/514269/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 477.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 242.5±25.9 °C
Index of Refraction: 1.685
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 10.33
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 77.2±3.0 dyne/cm
Molar Volume: 156.3±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-008  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  31.56
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1171.4 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 :   7.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.207E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -11.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8380
   Biowin2 (Non-Linear Model)     :   0.9372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4966  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5855
   Biowin6 (MITI Non-Linear Model):   0.3595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3554
 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):  0.00018 Pa (1.35E-006 mm Hg)
  Log Koa (Koawin est  ): 14.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  226 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.376 
       Mackay model           :  0.571 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9774 E-12 cm3/molecule-sec
      Half-Life =     2.689 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.474 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.51
      Log Koc:  1.312 

 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: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.268E+010  hours   (5.282E+008 days)
    Half-Life from Model Lake : 1.383E+011  hours   (5.762E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       9.6e-007        64.5         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.72            8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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