ChemSpider 2D Image | Emylcamate | C7H15NO2

Emylcamate

  • Molecular FormulaC7H15NO2
  • Average mass145.199 Da
  • Monoisotopic mass145.110275 Da
  • ChemSpider ID6278

More details:






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

1-Ethyl-1-methylpropyl carbamate
201-101-4 [EINECS]
3-Methyl-3-pentanyl carbamate [ACD/IUPAC Name]
3-Methyl-3-pentanyl hydrogen carbonimidate [ACD/IUPAC Name]
3-Methyl-3-pentanylcarbamat [German] [ACD/IUPAC Name]
3-Methyl-3-pentanylhydrogenkohlenstoffimidat [German] [ACD/IUPAC Name]
3-Methyl-3-pentyl Carbamate
3-Pentanol, 3-methyl-, carbamate [ACD/Index Name]
78-28-4 [RN]
More...

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

JD 91 [DBID]
KABI 925 [DBID]
AI3-00520 [DBID]
BRN 1755436 [DBID]
BRN 1892885 [DBID]
CCRIS 6421 [DBID]
JD-91 [DBID]
KAB 1925 [DBID]
Kabi-295 [DBID]
KABI-925 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1043 (estimated with error: 89) NIST Spectra mainlib_4216
    • Retention Index (Normal Alkane):

      1105 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 78284; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 233.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 92.7±15.0 °C
Index of Refraction: 1.439
Molar Refractivity: 39.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.78
ACD/KOC (pH 5.5): 151.15
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.78
ACD/KOC (pH 7.4): 151.15
Polar Surface Area: 52 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 151.3±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.379  (Modified Grain method)
    MP  (exp database):  56 deg C
    VP  (exp database):  7.00E-01 mm Hg at 24 deg C
    Subcooled liquid VP: 1.42 mm Hg (24 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2160
       log Kow used: 1.83 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4000 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4794.2 mg/L
    Wat Sol (Exper. database match) =  4000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.352E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -5.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5740
   Biowin2 (Non-Linear Model)     :   0.5580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6195  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6784  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4044
   Biowin6 (MITI Non-Linear Model):   0.5172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3151
 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):  189 Pa (1.42 mm Hg)
  Log Koa (Koawin est  ): 7.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-008 
       Octanol/air (Koa) model:  2.49E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-007 
       Mackay model           :  1.27E-006 
       Octanol/air (Koa) model:  0.000199 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4995 E-12 cm3/molecule-sec
      Half-Life =     1.945 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.339 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.2E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102.7
      Log Koc:  2.011 

 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 = 0.712 (BCF = 5.156)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4329  hours   (180.4 days)
    Half-Life from Model Lake : 4.733E+004  hours   (1972 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.891           46.7         1000       
   Water     30.3            900          1000       
   Soil      68.7            1.8e+003     1000       
   Sediment  0.0977          8.1e+003     0          
     Persistence Time: 978 hr




                    

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