ChemSpider 2D Image | HEDONAL | C6H13NO2

HEDONAL

  • Molecular FormulaC6H13NO2
  • Average mass131.173 Da
  • Monoisotopic mass131.094635 Da
  • ChemSpider ID10484

More details:






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

2-Pentanol, carbamate [ACD/Index Name]
2-Pentanyl carbamate [ACD/IUPAC Name]
2-Pentanylcarbamat [German] [ACD/IUPAC Name]
Carbamate de 2-pentanyle [French] [ACD/IUPAC Name]
HEDONAL
Propyl urethane
Propylurethan
1-Methylbutyl carbamate
1T1KN15LF8
3-03-00-00057 [Beilstein]
More...

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

AI3-51975 [DBID]
BRN 1751719 [DBID]
NSC 27158 [DBID]
NSC27158 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 221.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 94.2±14.8 °C
Index of Refraction: 1.433
Molar Refractivity: 35.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.50
ACD/KOC (pH 5.5): 102.19
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.50
ACD/KOC (pH 7.4): 102.19
Polar Surface Area: 52 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 135.1±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6022
       log Kow used: 1.38 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7800 mg/L (34 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10155 mg/L
    Wat Sol (Exper. database match) =  7800.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.242E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -5.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7646
   Biowin2 (Non-Linear Model)     :   0.8962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8626  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8521  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3274
   Biowin6 (MITI Non-Linear Model):   0.4889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5631
 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):  180 Pa (1.35 mm Hg)
  Log Koa (Koawin est  ): 6.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-008 
       Octanol/air (Koa) model:  1.17E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-007 
       Mackay model           :  1.33E-006 
       Octanol/air (Koa) model:  9.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0502 E-12 cm3/molecule-sec
      Half-Life =     0.627 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.68E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.96
      Log Koc:  1.813 

 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 = 0.363 (BCF = 2.307)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5453  hours   (227.2 days)
    Half-Life from Model Lake : 5.958E+004  hours   (2483 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.01            15.1         1000       
   Water     36.2            360          1000       
   Soil      62.7            720          1000       
   Sediment  0.0814          3.24e+003    0          
     Persistence Time: 448 hr




                    

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