ChemSpider 2D Image | 4-(1-Azepanyl)butanoic acid | C10H19NO2

4-(1-Azepanyl)butanoic acid

  • Molecular FormulaC10H19NO2
  • Average mass185.263 Da
  • Monoisotopic mass185.141586 Da
  • ChemSpider ID4997372

More details:

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

1H-Azepine-1-butanoic acid, hexahydro- [ACD/Index Name]
4-(1-Azepanyl)butanoic acid [ACD/IUPAC Name]
4-(1-Azepanyl)butansäure [German] [ACD/IUPAC Name]
4-(azepan-1-yl)butanoic acid
753391-71-8 [RN]
Acide 4-(1-azépanyl)butanoïque [French] [ACD/IUPAC Name]
[753391-71-8] [RN]
1H-Azepine-1-butanoicacid, hexahydro-
4-azaperhydroepinylbutanoic acid
4-Azepan-1-yl-butyric acid
More...

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

ASN 13650110 [DBID]
MFCD06208889 [DBID]
ZINC06677886 [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: 323.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±6.0 kJ/mol
    Flash Point: 149.5±23.2 °C
    Index of Refraction: 1.481
    Molar Refractivity: 51.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.91
    ACD/LogD (pH 5.5): -1.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 41 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 38.5±3.0 dyne/cm
    Molar Volume: 180.5±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) =  -1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-010  (Modified Grain method)
    Subcooled liquid VP: 2.63E-007 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):  3642
       log Kow used: -1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1643e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-010  atm-m3/mole
   Group Method:   7.05E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.446E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.07  (KowWin est)
  Log Kaw used:  -7.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5268
   Biowin2 (Non-Linear Model)     :   0.2311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8996  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5239
   Biowin6 (MITI Non-Linear Model):   0.5448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6941
 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):  3.51E-005 Pa (2.63E-007 mm Hg)
  Log Koa (Koawin est  ): 6.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0856 
       Octanol/air (Koa) model:  7.8E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.756 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  6.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.4989 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.205 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.814 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.66
      Log Koc:  1.843 

 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: -1.07 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.13E+007  hours   (4.71E+005 days)
    Half-Life from Model Lake : 1.233E+008  hours   (5.138E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0138          2.41         1000       
   Water     39.3            360          1000       
   Soil      60.6            720          1000       
   Sediment  0.072           3.24e+003    0          
     Persistence Time: 564 hr

    Click to predict properties on the Chemicalize site


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