ChemSpider 2D Image | 2-[(5-BUTANAMIDO-2-CHLOROPHENYL)CARBAMOYL]BENZOIC ACID | C18H17ClN2O4

2-[(5-BUTANAMIDO-2-CHLOROPHENYL)CARBAMOYL]BENZOIC ACID

  • Molecular FormulaC18H17ClN2O4
  • Average mass360.792 Da
  • Monoisotopic mass360.087677 Da
  • ChemSpider ID20694459

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

2-[(5-BUTANAMIDO-2-CHLOROPHENYL)CARBAMOYL]BENZOIC ACID
2-{[5-(Butyrylamino)-2-chlorophenyl]carbamoyl}benzoic acid [ACD/IUPAC Name]
2-{[5-(Butyrylamino)-2-chlorphenyl]carbamoyl}benzoesäure [German] [ACD/IUPAC Name]
925075-57-6 [RN]
Acide 2-{[5-(butyrylamino)-2-chlorophényl]carbamoyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[[2-chloro-5-[(1-oxobutyl)amino]phenyl]amino]carbonyl]- [ACD/Index Name]
[925075-57-6] [RN]
2-(([5-(BUTYRYLAMINO)-2-CHLOROPHENYL]AMINO)CARBONYL)BENZOIC ACID
2-((5-butyramido-2-chlorophenyl)carbamoyl)benzoic acid
2-({[5-(butyrylamino)-2-chlorophenyl]amino}carbonyl)benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD08725687 [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: 526.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 272.3±30.1 °C
    Index of Refraction: 1.665
    Molar Refractivity: 96.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 0.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.38
    ACD/LogD (pH 7.4): -0.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 96 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 62.6±3.0 dyne/cm
    Molar Volume: 258.9±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-014  (Modified Grain method)
    Subcooled liquid VP: 1.93E-011 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):  46.72
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0057 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 :   5.83E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.004E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -14.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9905
   Biowin2 (Non-Linear Model)     :   0.9753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1747  (months      )
   Biowin4 (Primary Survey Model) :   3.5805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4319
   Biowin6 (MITI Non-Linear Model):   0.1022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1320
 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):  2.57E-009 Pa (1.93E-011 mm Hg)
  Log Koa (Koawin est  ): 17.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+003 
       Octanol/air (Koa) model:  2.65E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7619 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.463 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  263.6
      Log Koc:  2.421 

 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: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.908E+013  hours   (7.948E+011 days)
    Half-Life from Model Lake : 2.081E+014  hours   (8.671E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       3.02e-005       8.93         1000       
   Water     15.8            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  0.115           1.3e+004     0          
     Persistence Time: 2.29e+003 hr

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