ChemSpider 2D Image | MFCD01354625 | C9H17NO2

MFCD01354625

  • Molecular FormulaC9H17NO2
  • Average mass171.237 Da
  • Monoisotopic mass171.125931 Da
  • ChemSpider ID31055

More details:

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

1-Azépanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Azepine-1-carboxylic acid, hexahydro-, ethyl ester [ACD/Index Name]
27031-51-2 [RN]
Ethyl 1-azepanecarboxylate [ACD/IUPAC Name]
ethyl azepane-1-carboxylate
Ethyl-1-azepancarboxylat [German] [ACD/IUPAC Name]
MFCD01354625
5-20-04-00033 [Beilstein]
Azepane-1-carboxylic acid ethyl ester
B8CA7D80IF
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-37769 [DBID]
BRN 1342774 [DBID]
NSC 30498 [DBID]
NSC30498 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 239.9±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.7±3.0 kJ/mol
    Flash Point: 98.9±18.7 °C
    Index of Refraction: 1.465
    Molar Refractivity: 46.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): 2.08
    ACD/BCF (pH 5.5): 22.23
    ACD/KOC (pH 5.5): 320.46
    ACD/LogD (pH 7.4): 2.08
    ACD/BCF (pH 7.4): 22.23
    ACD/KOC (pH 7.4): 320.46
    Polar Surface Area: 30 Å2
    Polarizability: 18.6±0.5 10-24cm3
    Surface Tension: 35.3±3.0 dyne/cm
    Molar Volume: 169.4±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0673  (Modified Grain method)
    Subcooled liquid VP: 0.0753 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):  295.1
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3334 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.139E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -4.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7456
   Biowin2 (Non-Linear Model)     :   0.8301
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7740  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7943  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3274
   Biowin6 (MITI Non-Linear Model):   0.4673
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0624
 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):  10 Pa (0.0753 mm Hg)
  Log Koa (Koawin est  ): 7.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.99E-007 
       Octanol/air (Koa) model:  8.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.08E-005 
       Mackay model           :  2.39E-005 
       Octanol/air (Koa) model:  0.000709 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2350 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  286.3
      Log Koc:  2.457 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.520E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.240E+010  years  
  Kb Half-Life at pH 7: 6.240E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.385 (BCF = 24.29)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2209  hours   (92.05 days)
    Half-Life from Model Lake : 2.421E+004  hours   (1009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.88  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.71            8.49         1000       
   Water     25.4            360          1000       
   Soil      73.7            720          1000       
   Sediment  0.251           3.24e+003    0          
     Persistence Time: 476 hr

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