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Search term: 669713-57-9 (Found by approved synonym)
ChemSpider 2D Image | N-Boc-3,5-dimethylanthranilic acid | C14H19NO4

N-Boc-3,5-dimethylanthranilic acid

  • Molecular FormulaC14H19NO4
  • Average mass265.305 Da
  • Monoisotopic mass265.131409 Da
  • ChemSpider ID2037975

More details:

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

2-[(tert-Butoxy)carbonylamino]-3,5-dimethylbenzoic acid
2-[[(1,1-Dimethylethoxy)carbonyl]amino]-3,5-dimethylbenzoic acid
2-tert-Butoxycarbonylamino-3,5-dimethylbenzoic acid
3,5-Dimethyl-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)benzoesäure [German] [ACD/IUPAC Name]
3,5-Dimethyl-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)benzoic acid [ACD/IUPAC Name]
669713-57-9 [RN]
Acide 3,5-diméthyl-2-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-3,5-dimethyl- [ACD/Index Name]
Boc-2-amino-3,5-dimethylbenzoic acid
N-Boc-3,5-dimethylanthranilic 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: 349.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.7±3.0 kJ/mol
    Flash Point: 165.4±27.9 °C
    Index of Refraction: 1.564
    Molar Refractivity: 72.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 32.16
    ACD/KOC (pH 5.5): 149.78
    ACD/LogD (pH 7.4): 1.37
    ACD/BCF (pH 7.4): 1.24
    ACD/KOC (pH 7.4): 5.79
    Polar Surface Area: 76 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 46.1±3.0 dyne/cm
    Molar Volume: 223.5±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.77E-007  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  0.8553
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1245 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.988E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -10.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8030
   Biowin2 (Non-Linear Model)     :   0.8913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2922  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4245
   Biowin6 (MITI Non-Linear Model):   0.2773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4057
 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):  0.00236 Pa (1.77E-005 mm Hg)
  Log Koa (Koawin est  ): 15.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00127 
       Octanol/air (Koa) model:  605 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0439 
       Mackay model           :  0.0923 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2332 E-12 cm3/molecule-sec
      Half-Life =     1.479 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0681 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.86
      Log Koc:  1.642 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.920E-004  L/mol-sec
  Kb Half-Life at pH 8:     114.391  years  
  Kb Half-Life at pH 7:    1143.911  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.629E+008  hours   (3.179E+007 days)
    Half-Life from Model Lake : 8.323E+009  hours   (3.468E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       7.74e-006       35.5         1000       
   Water     7.63            900          1000       
   Soil      70.7            1.8e+003     1000       
   Sediment  21.7            8.1e+003     0          
     Persistence Time: 2.32e+003 hr

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