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Search term: 669713-58-0 (Found by approved synonym)
ChemSpider 2D Image | 2-tert-Butoxycarbonylamino-3,5-dichlorobenzoicacid | C12H13Cl2NO4

2-tert-Butoxycarbonylamino-3,5-dichlorobenzoicacid

  • Molecular FormulaC12H13Cl2NO4
  • Average mass306.142 Da
  • Monoisotopic mass305.022156 Da
  • ChemSpider ID2037973

More details:

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

2-tert-Butoxycarbonylamino-3,5-dichlorobenzoicacid
3,5-Dichlor-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)benzoesäure [German] [ACD/IUPAC Name]
3,5-Dichloro-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)benzoic acid [ACD/IUPAC Name]
669713-58-0 [RN]
Acide 3,5-dichloro-2-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3,5-dichloro-2-[[(1,1-dimethylethoxy)carbonyl]amino]- [ACD/Index Name]
[669713-58-0] [RN]
2-((tert-Butoxycarbonyl)amino)-3,5-dichlorobenzoic acid
2-(TERT-BUTOXYCARBONYLAMINO)-3,5-DICHLOROBENZOIC ACID
2-[(tert-butoxy)carbonylamino]-3,5-dichlorobenzoic 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: 1.4±0.1 g/cm3
    Boiling Point: 366.6±42.0 °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: 175.5±27.9 °C
    Index of Refraction: 1.593
    Molar Refractivity: 72.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.27
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 11.64
    ACD/KOC (pH 5.5): 40.75
    ACD/LogD (pH 7.4): 1.79
    ACD/BCF (pH 7.4): 2.41
    ACD/KOC (pH 7.4): 8.43
    Polar Surface Area: 76 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 214.9±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-007  (Modified Grain method)
    Subcooled liquid VP: 8.03E-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):  0.3396
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60265 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.642E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -10.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3094
   Biowin2 (Non-Linear Model)     :   0.0251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9385  (months      )
   Biowin4 (Primary Survey Model) :   3.1233  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2325
   Biowin6 (MITI Non-Linear Model):   0.0396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4667
 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):  0.00107 Pa (8.03E-006 mm Hg)
  Log Koa (Koawin est  ): 15.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0028 
       Octanol/air (Koa) model:  2.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0919 
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4531 E-12 cm3/molecule-sec
      Half-Life =     7.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    88.330 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.138 (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 :  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 = 0.750 (BCF = 5.623)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.813E+009  hours   (7.555E+007 days)
    Half-Life from Model Lake : 1.978E+010  hours   (8.242E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       2.21e-006       177          1000       
   Water     4.9             1.44e+003    1000       
   Soil      66.8            2.88e+003    1000       
   Sediment  28.3            1.3e+004     0          
     Persistence Time: 3.93e+003 hr

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