ChemSpider 2D Image | 4,5-Dimethoxy-2-[(phenylcarbamoyl)amino]benzoic acid | C16H16N2O5

4,5-Dimethoxy-2-[(phenylcarbamoyl)amino]benzoic acid

  • Molecular FormulaC16H16N2O5
  • Average mass316.309 Da
  • Monoisotopic mass316.105927 Da
  • ChemSpider ID762676

More details:

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

2-[[anilino(oxo)methyl]amino]-4,5-dimethoxybenzoic acid
4,5-Dimethoxy-2-[(phenylcarbamoyl)amino]benzoesäure [German] [ACD/IUPAC Name]
4,5-Dimethoxy-2-[(phenylcarbamoyl)amino]benzoic acid [ACD/IUPAC Name]
Acide 4,5-diméthoxy-2-[(phénylcarbamoyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4,5-dimethoxy-2-[[(phenylamino)carbonyl]amino]- [ACD/Index Name]
2-[(anilinocarbonyl)amino]-4,5-dimethoxybenzoic acid
218134-93-1 [RN]
4,5-dimethoxy-2-(3-phenylureido)benzoic acid
4,5-dimethoxy-2-(phenylcarbamoylamino)benzoic acid
4,5-dimethoxy-2-[(phenylamino)carbonylamino]benzoic acid

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

MLS000109909 [DBID]
SMR000105843 [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: 401.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 196.4±28.7 °C
    Index of Refraction: 1.663
    Molar Refractivity: 85.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 9.53
    ACD/KOC (pH 5.5): 61.57
    ACD/LogD (pH 7.4): 0.70
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.48
    Polar Surface Area: 97 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 59.9±3.0 dyne/cm
    Molar Volume: 230.4±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-010  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  9.986
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.063532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.460E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -15.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1657
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4938  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5969
   Biowin6 (MITI Non-Linear Model):   0.3462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8487
 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):  2.27E-006 Pa (1.7E-008 mm Hg)
  Log Koa (Koawin est  ): 19.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32 
       Octanol/air (Koa) model:  2.48E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.5186 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.656 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.51
      Log Koc:  1.760 

 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: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.332E+014  hours   (5.548E+012 days)
    Half-Life from Model Lake : 1.453E+015  hours   (6.053E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       4.36e-009       1.31         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.86            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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