ChemSpider 2D Image | N-Boc-4-chloroaniline | C11H14ClNO2

N-Boc-4-chloroaniline

  • Molecular FormulaC11H14ClNO2
  • Average mass227.687 Da
  • Monoisotopic mass227.071304 Da
  • ChemSpider ID475574

More details:

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

(4-Chlorophényl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
18437-66-6 [RN]
2-Methyl-2-propanyl (4-chlorophenyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(4-chlorphenyl)carbamat [German] [ACD/IUPAC Name]
4-Chloro-(N-Boc)aniline
Carbamic acid, N-(4-chlorophenyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD00816772 [MDL number]
N-Boc-4-chloroaniline
tert-butyl (4-chlorophenyl)carbamate
(4-chloro-phenyl)-carbamic acid tert-butyl ester
More...

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

554162_ALDRICH [DBID]
CCRIS 4693 [DBID]
Maybridge1_008229 [DBID]
ZINC00111420 [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: 265.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 114.2±22.6 °C
Index of Refraction: 1.554
Molar Refractivity: 61.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 260.04
ACD/KOC (pH 5.5): 1863.34
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 260.04
ACD/KOC (pH 7.4): 1863.34
Polar Surface Area: 38 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 190.4±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00101  (Modified Grain method)
    Subcooled liquid VP: 0.0029 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):  19.33
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.297 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.565E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -5.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3523
   Biowin2 (Non-Linear Model)     :   0.0496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2306  (months      )
   Biowin4 (Primary Survey Model) :   3.3941  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0992
   Biowin6 (MITI Non-Linear Model):   0.0517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5209
 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):  0.387 Pa (0.0029 mm Hg)
  Log Koa (Koawin est  ): 9.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76E-006 
       Octanol/air (Koa) model:  0.000912 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00028 
       Mackay model           :  0.00062 
       Octanol/air (Koa) model:  0.068 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9567 E-12 cm3/molecule-sec
      Half-Life =     0.826 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.906 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00045 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  296.7
      Log Koc:  2.472 

 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 = 2.194 (BCF = 156.3)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.331E+004  hours   (971.3 days)
    Half-Life from Model Lake : 2.544E+005  hours   (1.06E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.125           19.8         1000       
   Water     10.2            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  1.69            1.3e+004     0          
     Persistence Time: 2.38e+003 hr

Click to predict properties on the Chemicalize site


Advertisement