ChemSpider 2D Image | Benzyl (1,3-dihydroxy-2-propanyl)carbamate | C11H15NO4

Benzyl (1,3-dihydroxy-2-propanyl)carbamate

  • Molecular FormulaC11H15NO4
  • Average mass225.241 Da
  • Monoisotopic mass225.100113 Da
  • ChemSpider ID8760657

More details:






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

(1,3-Dihydroxy-2-propanyl)carbamate de benzyle [French] [ACD/IUPAC Name]
71811-26-2 [RN]
Benzyl (1,3-dihydroxy-2-propanyl)carbamate [ACD/IUPAC Name]
benzyl (1,3-dihydroxypropan-2-yl)carbamate
Benzyl-(1,3-dihydroxy-2-propanyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-hydroxy-1-(hydroxymethyl)ethyl]-, phenylmethyl ester [ACD/Index Name]
[71811-26-2] [RN]
2-Benzylamino-propane-1,3-diol
benzyl 1,3-dihydroxypropan-2-ylcarbamate
benzyl N-(1,3-dihydroxypropan-2-yl)carbamate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 457.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 230.6±28.7 °C
Index of Refraction: 1.561
Molar Refractivity: 58.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.73
ACD/KOC (pH 5.5): 51.53
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.73
ACD/KOC (pH 7.4): 51.53
Polar Surface Area: 79 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 179.5±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-008  (Modified Grain method)
    Subcooled liquid VP: 5.39E-007 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):  7346
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1646e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.171E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -12.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1654
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9966  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9802  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3544
   Biowin6 (MITI Non-Linear Model):   0.4220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7214
 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):  7.19E-005 Pa (5.39E-007 mm Hg)
  Log Koa (Koawin est  ): 12.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0417 
       Octanol/air (Koa) model:  2.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.601 
       Mackay model           :  0.77 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.3627 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.685 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.992E-004  L/mol-sec
  Kb Half-Life at pH 8:      31.412  years  
  Kb Half-Life at pH 7:     314.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.326E+010  hours   (2.219E+009 days)
    Half-Life from Model Lake :  5.81E+011  hours   (2.421E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.02e-006       6.06         1000       
   Water     36.3            360          1000       
   Soil      63.6            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 597 hr




                    

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