ChemSpider 2D Image | Isobutyl 3,5-diamino-4-chlorobenzoate | C11H15ClN2O2

Isobutyl 3,5-diamino-4-chlorobenzoate

  • Molecular FormulaC11H15ClN2O2
  • Average mass242.702 Da
  • Monoisotopic mass242.082199 Da
  • ChemSpider ID105794

More details:

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

251-311-5 [EINECS]
2-methylpropyl 3,5-diamino-4-chlorobenzoate
3,5-Diamino-4-chlorobenzoate d'isobutyle [French] [ACD/IUPAC Name]
32961-44-7 [RN]
4-chloro-3,5-diaminobenzoic acid isobutyl ester
Benzoic acid, 3,5-diamino-4-chloro-, 2-methylpropyl ester [ACD/Index Name]
Isobutyl 3,5-diamino-4-chlorobenzoate [ACD/IUPAC Name]
Isobutyl-3,5-diamino-4-chlorbenzoat [German] [ACD/IUPAC Name]
[32961-44-7] [RN]
100156-97-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00272560 [DBID]
544949_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00404063 [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: 390.1±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 189.7±26.5 °C
    Index of Refraction: 1.589
    Molar Refractivity: 65.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 41.89
    ACD/KOC (pH 5.5): 504.34
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 41.90
    ACD/KOC (pH 7.4): 504.43
    Polar Surface Area: 78 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 193.7±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-006  (Modified Grain method)
    Subcooled liquid VP: 5.04E-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):  638.9
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  144.02 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-012  atm-m3/mole
   Group Method:   8.29E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.089E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -9.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1563
   Biowin2 (Non-Linear Model)     :   0.1009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3265  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0406
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4398
 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):  0.00672 Pa (5.04E-005 mm Hg)
  Log Koa (Koawin est  ): 11.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000446 
       Octanol/air (Koa) model:  0.0605 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0159 
       Mackay model           :  0.0345 
       Octanol/air (Koa) model:  0.829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.5589 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  301.7
      Log Koc:  2.480 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.569E-002  L/mol-sec
  Kb Half-Life at pH 8:     122.119  days   
  Kb Half-Life at pH 7:       3.343  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.751 (BCF = 5.63)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:   1.1E+008  hours   (4.584E+006 days)
    Half-Life from Model Lake :   1.2E+009  hours   (5.001E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       8.46e-005       1.25         1000       
   Water     25.3            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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