ChemSpider 2D Image | 4-Azepan-1-yl-4-oxobutanoic acid | C10H17NO3

4-Azepan-1-yl-4-oxobutanoic acid

  • Molecular FormulaC10H17NO3
  • Average mass199.247 Da
  • Monoisotopic mass199.120850 Da
  • ChemSpider ID3847384

More details:

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

154740-93-9 [RN]
1H-Azepine-1-butanoic acid, hexahydro-γ-oxo- [ACD/Index Name]
4-(1-Azepanyl)-4-oxobutanoic acid [ACD/IUPAC Name]
4-(1-Azepanyl)-4-oxobutansäure [German] [ACD/IUPAC Name]
4-(azepan-1-yl)-4-oxobutanoic acid
4-Azepan-1-yl-4-oxobutanoic acid
Acide 4-(1-azépanyl)-4-oxobutanoïque [French] [ACD/IUPAC Name]
[154740-93-9] [RN]
1H-azepine-1-butanoic acid, hexahydro-g-oxo-
4-(1-Azepanyl)-4-oxobutanoicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00594274 [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: 400.8±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±6.0 kJ/mol
    Flash Point: 196.2±24.0 °C
    Index of Refraction: 1.501
    Molar Refractivity: 51.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 0.75
    ACD/BCF (pH 5.5): 1.38
    ACD/KOC (pH 5.5): 25.38
    ACD/LogD (pH 7.4): -1.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 58 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 174.1±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000109 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):  4953
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4663e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.034E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -10.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9355
   Biowin2 (Non-Linear Model)     :   0.9711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0692  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1513  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6444
   Biowin6 (MITI Non-Linear Model):   0.7450
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2131
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0145 Pa (0.000109 mm Hg)
  Log Koa (Koawin est  ): 11.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000206 
       Octanol/air (Koa) model:  0.106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0074 
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.895 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1861 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.755 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.68
      Log Koc:  1.374 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.134E+009  hours   (4.724E+007 days)
    Half-Life from Model Lake : 1.237E+010  hours   (5.153E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.63e-005       7.51         1000       
   Water     33.6            360          1000       
   Soil      66.3            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 617 hr

    Click to predict properties on the Chemicalize site


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