ChemSpider 2D Image | MFCD01861335 | C12H17NO3

MFCD01861335

  • Molecular FormulaC12H17NO3
  • Average mass223.268 Da
  • Monoisotopic mass223.120850 Da
  • ChemSpider ID2612488

More details:

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

(4-Hydroxybutyl)carbamate de benzyle [French] [ACD/IUPAC Name]
17996-13-3 [RN]
4-(Z-Amino)-1-butanol
Benzyl (4-hydroxybutyl)carbamate [ACD/IUPAC Name]
Benzyl N-(4-hydroxybutyl)carbamate
Benzyl-(4-hydroxybutyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(4-hydroxybutyl)-, phenylmethyl ester [ACD/Index Name]
MFCD01861335
Phenylmethyl N-(4-hydroxybutyl)carbamate
(4-Hydroxy-butyl)-carbamic acid benzyl ester
More...

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

2214428 [DBID]
95887_FLUKA [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: 397.1±35.0 °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: 193.9±25.9 °C
Index of Refraction: 1.531
Molar Refractivity: 61.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.55
ACD/KOC (pH 5.5): 175.08
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.55
ACD/KOC (pH 7.4): 175.08
Polar Surface Area: 59 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 198.1±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-006  (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):  1235
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5383.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.474E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -10.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0076
   Biowin2 (Non-Linear Model)     :   0.9773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8410  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8536  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3486
   Biowin6 (MITI Non-Linear Model):   0.4249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8065
 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  ): 12.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00364 
       Octanol/air (Koa) model:  0.468 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.116 
       Mackay model           :  0.226 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.6314 E-12 cm3/molecule-sec
      Half-Life =     0.387 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.645 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    :  130.7
      Log Koc:  2.116 

 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 = -0.063 (BCF = 0.8658)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.458E+009  hours   (6.075E+007 days)
    Half-Life from Model Lake : 1.591E+010  hours   (6.628E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       1.39e-005       9.29         1000       
   Water     26.9            360          1000       
   Soil      73              720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 671 hr

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