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Search term: 253677-29-1 (Found by approved synonym)
ChemSpider 2D Image | N-Boc-5-chloroanthranilic acid | C12H14ClNO4

N-Boc-5-chloroanthranilic acid

  • Molecular FormulaC12H14ClNO4
  • Average mass271.697 Da
  • Monoisotopic mass271.061127 Da
  • ChemSpider ID1247364

More details:

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

2-[(tert-Butoxycarbonyl)amino]-5-chlorobenzoic acid
253677-29-1 [RN]
2-tert-Butoxycarbonylamino-5-chloro-benzoic acid
5-Chlor-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)benzoesäure [German] [ACD/IUPAC Name]
5-Chloro-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)benzoic acid [ACD/IUPAC Name]
Acide 5-chloro-2-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-chloro-2-[[(1,1-dimethylethoxy)carbonyl]amino]- [ACD/Index Name]
MFCD02682158 [MDL number]
N-Boc-5-chloroanthranilic acid
[253677-29-1] [RN]
More...

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: 1.3±0.1 g/cm3
Boiling Point: 350.4±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 165.7±25.1 °C
Index of Refraction: 1.584
Molar Refractivity: 68.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 3.30
ACD/KOC (pH 5.5): 20.21
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.20
Polar Surface Area: 76 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 202.9±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-006  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  1.907
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.631 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.550E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -10.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5082
   Biowin2 (Non-Linear Model)     :   0.2393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2212  (months      )
   Biowin4 (Primary Survey Model) :   3.3383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3370
   Biowin6 (MITI Non-Linear Model):   0.1352
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1599
 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):  0.00304 Pa (2.28E-005 mm Hg)
  Log Koa (Koawin est  ): 15.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000987 
       Octanol/air (Koa) model:  352 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0344 
       Mackay model           :  0.0732 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6335 E-12 cm3/molecule-sec
      Half-Life =     1.899 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0538 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.53
      Log Koc:  1.424 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.447E-004  L/mol-sec
  Kb Half-Life at pH 8:      49.385  years  
  Kb Half-Life at pH 7:     493.847  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.266E+009  hours   (5.277E+007 days)
    Half-Life from Model Lake : 1.382E+010  hours   (5.757E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       3.41e-006       45.6         1000       
   Water     7.31            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  10.2            1.3e+004     0          
     Persistence Time: 3.18e+003 hr

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