ChemSpider 2D Image | 3-{[3-(BUTYLCARBAMOYL)PHENYL]CARBAMOYL}PROPANOIC ACID | C15H20N2O4

3-{[3-(BUTYLCARBAMOYL)PHENYL]CARBAMOYL}PROPANOIC ACID

  • Molecular FormulaC15H20N2O4
  • Average mass292.330 Da
  • Monoisotopic mass292.142303 Da
  • ChemSpider ID20706082

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

3-{[3-(BUTYLCARBAMOYL)PHENYL]CARBAMOYL}PROPANOIC ACID
4-{[3-(Butylcarbamoyl)phenyl]amino}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[3-(Butylcarbamoyl)phenyl]amino}-4-oxobutansäure [German] [ACD/IUPAC Name]
940488-53-9 [RN]
Acide 4-{[3-(butylcarbamoyl)phényl]amino}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[3-[(butylamino)carbonyl]phenyl]amino]-4-oxo- [ACD/Index Name]
3-{N-[3-(N-butylcarbamoyl)phenyl]carbamoyl}propanoic acid
4-((3-(butylcarbamoyl)phenyl)amino)-4-oxobutanoic acid
4-({3-[(butylamino)carbonyl]phenyl}amino)-4-oxobutanoic acid
4-(3-((BUTYLAMINO)CARBONYL)ANILINO)-4-OXOBUTANOIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD09436969 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 588.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.4±3.0 kJ/mol
    Flash Point: 309.7±25.9 °C
    Index of Refraction: 1.571
    Molar Refractivity: 78.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.47
    ACD/LogD (pH 5.5): -0.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.58
    ACD/LogD (pH 7.4): -1.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 96 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 240.0±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-012  (Modified Grain method)
    Subcooled liquid VP: 1.13E-009 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):  672.3
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6910.3 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 :   2.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.256E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -14.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2098
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1077  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4915  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5572
   Biowin6 (MITI Non-Linear Model):   0.4110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7620
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.51E-007 Pa (1.13E-009 mm Hg)
  Log Koa (Koawin est  ): 15.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.9 
       Octanol/air (Koa) model:  998 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2865 E-12 cm3/molecule-sec
      Half-Life =     0.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.759 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.49
      Log Koc:  1.290 

 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: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.907E+012  hours   (2.045E+011 days)
    Half-Life from Model Lake : 5.353E+013  hours   (2.231E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       5.27e-006       11.5         1000       
   Water     28.7            360          1000       
   Soil      71.2            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 655 hr

    Click to predict properties on the Chemicalize site


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