ChemSpider 2D Image | 2-((tert-Butoxycarbonyl)(methyl)amino)benzoic acid | C13H17NO4

2-((tert-Butoxycarbonyl)(methyl)amino)benzoic acid

  • Molecular FormulaC13H17NO4
  • Average mass251.278 Da
  • Monoisotopic mass251.115753 Da
  • ChemSpider ID2037995

More details:

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

141871-02-5 [RN]
2-((tert-Butoxycarbonyl)(methyl)amino)benzoic acid
2-(Methyl{[(2-methyl-2-propanyl)oxy]carbonyl}amino)benzoesäure [German] [ACD/IUPAC Name]
2-(Methyl{[(2-methyl-2-propanyl)oxy]carbonyl}amino)benzoic acid [ACD/IUPAC Name]
2-[(tert-Butoxycarbonyl)(methyl)amino]benzoic acid
Acide 2-(méthyl{[(2-méthyl-2-propanyl)oxy]carbonyl}amino)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]methylamino]- [ACD/Index Name]
?Anthranilicacid,N-Boc-N-methyl
[141871-02-5] [RN]
1583-83-1 [RN]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 367.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±3.0 kJ/mol
    Flash Point: 175.8±23.2 °C
    Index of Refraction: 1.560
    Molar Refractivity: 67.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 2.02
    ACD/KOC (pH 5.5): 18.20
    ACD/LogD (pH 7.4): -0.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 67 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 209.5±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-006  (Modified Grain method)
    Subcooled liquid VP: 5.99E-005 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):  2.035
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7124 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.766E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -9.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7004
   Biowin2 (Non-Linear Model)     :   0.7593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4729  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5331  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4002
   Biowin6 (MITI Non-Linear Model):   0.2875
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0674
 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):  0.00799 Pa (5.99E-005 mm Hg)
  Log Koa (Koawin est  ): 13.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000376 
       Octanol/air (Koa) model:  16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0134 
       Mackay model           :  0.0292 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6393 E-12 cm3/molecule-sec
      Half-Life =     1.611 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.332 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.77
      Log Koc:  1.317 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.737E-018  L/mol-sec
  Kb Half-Life at pH 8: 1.264E+016  years  
  Kb Half-Life at pH 7: 1.264E+017  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.399E+007  hours   (1.833E+006 days)
    Half-Life from Model Lake : 4.798E+008  hours   (1.999E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.00014         38.7         1000       
   Water     9.22            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  12.2            8.1e+003     0          
     Persistence Time: 2.09e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement