ChemSpider 2D Image | EZ0175000 | C5H11NO2

EZ0175000

  • Molecular FormulaC5H11NO2
  • Average mass117.146 Da
  • Monoisotopic mass117.078979 Da
  • ChemSpider ID11108

More details:






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

209-751-0 [EINECS]
592-35-8 [RN]
Butyl carbamate [ACD/IUPAC Name]
Butylcarbamat [German] [ACD/IUPAC Name]
Carbamate de butyle [French] [ACD/IUPAC Name]
Carbamic acid, butyl ester [ACD/Index Name]
EZ0175000
MFCD00007967 [MDL number]
[592-35-8]
4-03-00-00054 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MY8I82AJS5 [DBID]
AI3-28289 [DBID]
B90807_ALDRICH [DBID]
BRN 1744776 [DBID]
CCRIS 5069 [DBID]
HSDB 5498 [DBID]
NSC 187 [DBID]
NSC187 [DBID]
UNII:MY8I82AJS5 [DBID]
UNII-MY8I82AJS5 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 209.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 108.9±0.0 °C
Index of Refraction: 1.430
Molar Refractivity: 30.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 2.22
ACD/KOC (pH 5.5): 61.60
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 2.22
ACD/KOC (pH 7.4): 61.60
Polar Surface Area: 52 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 118.2±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) =  0.96
    Log Kow (Exper. database match) =  0.85
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  162.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12  (Modified Grain method)
    MP  (exp database):  53 deg C
    BP  (exp database):  108 @ 14 mm Hg deg C
    Subcooled liquid VP: 2.02 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):  1.932e+004
       log Kow used: 0.85 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.58e+004 mg/L (37 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18636 mg/L
    Wat Sol (Exper. database match) =  25800.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.936E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (exp database)
  Log Kaw used:  -5.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8797
   Biowin2 (Non-Linear Model)     :   0.9852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1919  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1414  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4688
   Biowin6 (MITI Non-Linear Model):   0.7049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5168
 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):  269 Pa (2.02 mm Hg)
  Log Koa (Koawin est  ): 6.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-008 
       Octanol/air (Koa) model:  4.59E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.02E-007 
       Mackay model           :  8.91E-007 
       Octanol/air (Koa) model:  3.67E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9435 E-12 cm3/molecule-sec
      Half-Life =     0.977 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.729 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.47E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.11
      Log Koc:  1.603 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.602E-005  L/mol-sec
  Kb Half-Life at pH 8:     332.653  years  
  Kb Half-Life at pH 7:    3326.534  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.85 (expkow database)

 Volatilization from Water:
    Henry LC:  9.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6845  hours   (285.2 days)
    Half-Life from Model Lake : 7.476E+004  hours   (3115 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.15            23.5         1000       
   Water     39.8            360          1000       
   Soil      59              720          1000       
   Sediment  0.0776          3.24e+003    0          
     Persistence Time: 457 hr




                    

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