ChemSpider 2D Image | 2-({4-[(2-Methoxyethyl)carbamoyl]phenyl}carbamoyl)benzoic acid | C18H18N2O5

2-({4-[(2-Methoxyethyl)carbamoyl]phenyl}carbamoyl)benzoic acid

  • Molecular FormulaC18H18N2O5
  • Average mass342.346 Da
  • Monoisotopic mass342.121582 Da
  • ChemSpider ID20711613

More details:

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

2-({4-[(2-Methoxyethyl)carbamoyl]phenyl}carbamoyl)benzoesäure [German] [ACD/IUPAC Name]
2-({4-[(2-Methoxyethyl)carbamoyl]phenyl}carbamoyl)benzoic acid [ACD/IUPAC Name]
940488-60-8 [RN]
Acide 2-({4-[(2-méthoxyéthyl)carbamoyl]phényl}carbamoyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[[4-[[(2-methoxyethyl)amino]carbonyl]phenyl]amino]carbonyl]- [ACD/Index Name]
[940488-60-8] [RN]
2-((4-((2-methoxyethyl)carbamoyl)phenyl)carbamoyl)benzoic acid
2-([(4-([(2-METHOXYETHYL)AMINO]CARBONYL)PHENYL)AMINO]CARBONYL)BENZOIC ACID
2-(N-{4-[N-(2-methoxyethyl)carbamoyl]phenyl}carbamoyl)benzoic acid
2-[(4-{[(2-methoxyethyl)amino]carbonyl}anilino)carbonyl]benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD09452197 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 520.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 268.7±28.7 °C
    Index of Refraction: 1.627
    Molar Refractivity: 92.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.83
    ACD/LogD (pH 5.5): -0.50
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.33
    ACD/LogD (pH 7.4): -1.45
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 105 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 260.6±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-014  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  682.9
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2242.1 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 :   5.46E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.241E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -16.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8344
   Biowin2 (Non-Linear Model)     :   0.9257
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4134  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7627  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4903
   Biowin6 (MITI Non-Linear Model):   0.1965
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0824
 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):  3.84E-009 Pa (2.88E-011 mm Hg)
  Log Koa (Koawin est  ): 17.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  781 
       Octanol/air (Koa) model:  1.66E+005 
   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 =  39.0640 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.286 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    :  10
      Log Koc:  1.000 

 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: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.984E+015  hours   (8.267E+013 days)
    Half-Life from Model Lake : 2.164E+016  hours   (9.018E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       3.89e-007       6.57         1000       
   Water     38.3            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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