ChemSpider 2D Image | MFCD03426358 | C18H19NO4

MFCD03426358

  • Molecular FormulaC18H19NO4
  • Average mass313.348 Da
  • Monoisotopic mass313.131409 Da
  • ChemSpider ID2037999

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

2-(tert-Butoxycarbonyl-phenyl-amino)-benzoic acid
2-[(tert-Butoxycarbonyl)(phenyl)amino]benzoic acid
2-[{[(2-Methyl-2-propanyl)oxy]carbonyl}(phenyl)amino]benzoesäure [German] [ACD/IUPAC Name]
2-[{[(2-Methyl-2-propanyl)oxy]carbonyl}(phenyl)amino]benzoic acid [ACD/IUPAC Name]
669713-65-9 [RN]
Acide 2-[{[(2-méthyl-2-propanyl)oxy]carbonyl}(phényl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]phenylamino]- [ACD/Index Name]
MFCD03426358
N-Boc-N-phenylanthranilic acid
2-((tert-Butoxycarbonyl)(phenyl)amino)benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 462.5±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 233.5±24.0 °C
    Index of Refraction: 1.599
    Molar Refractivity: 87.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 2.08
    ACD/BCF (pH 5.5): 7.74
    ACD/KOC (pH 5.5): 43.06
    ACD/LogD (pH 7.4): 0.92
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.02
    Polar Surface Area: 67 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 256.1±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-008  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  0.03374
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023912 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.275E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -9.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7989
   Biowin2 (Non-Linear Model)     :   0.8876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3577  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4485  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2562
   Biowin6 (MITI Non-Linear Model):   0.1073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1120
 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):  0.000137 Pa (1.03E-006 mm Hg)
  Log Koa (Koawin est  ): 16.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  2.99E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.441 
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0358 E-12 cm3/molecule-sec
      Half-Life =     0.593 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.116 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  644.8
      Log Koc:  2.809 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.694E-026  L/mol-sec
  Kb Half-Life at pH 8: 2.266E+023  years  
  Kb Half-Life at pH 7: 2.266E+024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.750 (BCF = 56.23)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.959E+008  hours   (8.163E+006 days)
    Half-Life from Model Lake : 2.137E+009  hours   (8.905E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       3.91e-005       14.2         1000       
   Water     2.3             900          1000       
   Soil      43.8            1.8e+003     1000       
   Sediment  53.9            8.1e+003     0          
     Persistence Time: 3.76e+003 hr

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