ChemSpider 2D Image | N-Boc-m-anisidine | C12H17NO3

N-Boc-m-anisidine

  • Molecular FormulaC12H17NO3
  • Average mass223.268 Da
  • Monoisotopic mass223.120850 Da
  • ChemSpider ID4116950

More details:

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

(3-Méthoxyphényl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1-(Boc-amino)-3-methoxybenzene
2-Methyl-2-propanyl (3-methoxyphenyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3-methoxyphenyl)carbamat [German] [ACD/IUPAC Name]
60144-52-7 [RN]
Carbamic acid, N-(3-methoxyphenyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD07127720 [MDL number]
N-Boc-3-methoxyaniline
N-Boc-m-anisidine
tert-butyl 3-methoxyphenylcarbamate
More...

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

CCRIS 4693 [DBID]
ZINC07610499 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 275.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 120.3±22.6 °C
Index of Refraction: 1.533
Molar Refractivity: 62.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 122.15
ACD/KOC (pH 5.5): 1084.93
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 122.15
ACD/KOC (pH 7.4): 1084.94
Polar Surface Area: 48 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 202.4±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000658  (Modified Grain method)
    Subcooled liquid VP: 0.00207 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):  61.82
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.127E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -6.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6688
   Biowin2 (Non-Linear Model)     :   0.7978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3888  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3018
   Biowin6 (MITI Non-Linear Model):   0.2277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0201
 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):  0.276 Pa (0.00207 mm Hg)
  Log Koa (Koawin est  ): 10.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-005 
       Octanol/air (Koa) model:  0.00308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000392 
       Mackay model           :  0.000869 
       Octanol/air (Koa) model:  0.197 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.3314 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000631 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.4
      Log Koc:  2.115 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.411E-004  L/mol-sec
  Kb Half-Life at pH 8:      64.386  years  
  Kb Half-Life at pH 7:     643.861  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.760 (BCF = 57.53)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.897E+005  hours   (1.207E+004 days)
    Half-Life from Model Lake :  3.16E+006  hours   (1.317E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.0163          1.28         1000       
   Water     14.1            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.494           8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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