ChemSpider 2D Image | 4-(Boc-aminomethyl-phenyl)-methanol | C13H19NO3

4-(Boc-aminomethyl-phenyl)-methanol

  • Molecular FormulaC13H19NO3
  • Average mass237.295 Da
  • Monoisotopic mass237.136490 Da
  • ChemSpider ID2073704

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

(4-Hydroxymethyl-benzyl)-carbamic acid tert-butyl ester
[4-(Hydroxyméthyl)benzyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
123986-64-1 [RN]
2-Methyl-2-propanyl [4-(hydroxymethyl)benzyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[4-(hydroxymethyl)benzyl]carbamat [German] [ACD/IUPAC Name]
4-(Boc-aminomethyl-phenyl)-methanol
Carbamic acid, N-[[4-(hydroxymethyl)phenyl]methyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD06411553 [MDL number]
(4-hydroxymethyl-benzyl)-carbamic acid ter-butyl ester
(4-HYDROXYMETHYLbenzyl)carbaMIC ACID TERT-BUTYL ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04287715 [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: 397.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±3.0 kJ/mol
    Flash Point: 194.0±24.6 °C
    Index of Refraction: 1.529
    Molar Refractivity: 66.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.71
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 16.92
    ACD/KOC (pH 5.5): 263.63
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 16.92
    ACD/KOC (pH 7.4): 263.63
    Polar Surface Area: 59 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 41.5±3.0 dyne/cm
    Molar Volume: 214.4±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.4E-007  (Modified Grain method)
    Subcooled liquid VP: 6.18E-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):  439.9
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.962E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -10.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6889
   Biowin2 (Non-Linear Model)     :   0.5108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5759  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6750  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1142
   Biowin6 (MITI Non-Linear Model):   0.0986
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0005
 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):  0.000824 Pa (6.18E-006 mm Hg)
  Log Koa (Koawin est  ): 12.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00364 
       Octanol/air (Koa) model:  1.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.116 
       Mackay model           :  0.226 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.5187 E-12 cm3/molecule-sec
      Half-Life =     0.548 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143.8
      Log Koc:  2.158 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.059E-005  L/mol-sec
  Kb Half-Life at pH 8:    1066.577  years  
  Kb Half-Life at pH 7: 1.067E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.273 (BCF = 1.876)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.362E+009  hours   (5.677E+007 days)
    Half-Life from Model Lake : 1.486E+010  hours   (6.193E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       7e-006          13.2         1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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