ChemSpider 2D Image | (4E)-4-(Hydroxyimino)-5-phenylpentanoic acid | C11H13NO3

(4E)-4-(Hydroxyimino)-5-phenylpentanoic acid

  • Molecular FormulaC11H13NO3
  • Average mass207.226 Da
  • Monoisotopic mass207.089539 Da
  • ChemSpider ID4893273

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-(Hydroxyimino)-5-phenylpentanoic acid [ACD/IUPAC Name]
(4E)-4-(Hydroxyimino)-5-phenylpentansäure [German] [ACD/IUPAC Name]
Acide (4E)-4-(hydroxyimino)-5-phénylpentanoïque [French] [ACD/IUPAC Name]
Benzenepentanoic acid, γ-(hydroxyimino)-, (γE)- [ACD/Index Name]
(4E)-4-(N-HYDROXYIMINO)-5-PHENYLPENTANOIC ACID
(4E)-4-hydroxyimino-5-phenylpentanoic acid
(E)-4-(hydroxyimino)-5-phenylpentanoic acid
488118-87-2 [RN]
4-Hydroxyimino-5-phenyl-pentanoic acid
Benzenepentanoic acid, γ-(hydroxyimino)- [ACD/Index Name]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 434.7±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 216.7±26.8 °C
    Index of Refraction: 1.546
    Molar Refractivity: 56.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.70
    ACD/LogD (pH 5.5): 0.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.19
    ACD/LogD (pH 7.4): -1.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 70 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 45.3±7.0 dyne/cm
    Molar Volume: 177.7±7.0 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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-008  (Modified Grain method)
    Subcooled liquid VP: 6.66E-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):  538.4
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  162.06 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 :   6.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.013E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -9.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9043
   Biowin2 (Non-Linear Model)     :   0.9563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0530  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8707  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3610
   Biowin6 (MITI Non-Linear Model):   0.2715
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6941
 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):  8.88E-005 Pa (6.66E-007 mm Hg)
  Log Koa (Koawin est  ): 12.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0338 
       Octanol/air (Koa) model:  0.442 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.55 
       Mackay model           :  0.73 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7886 E-12 cm3/molecule-sec
      Half-Life =     1.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.64 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  514.1
      Log Koc:  2.711 

 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: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.355E+008  hours   (5.646E+006 days)
    Half-Life from Model Lake : 1.478E+009  hours   (6.159E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.000266        29.2         1000       
   Water     17.9            360          1000       
   Soil      81.9            720          1000       
   Sediment  0.163           3.24e+003    0          
     Persistence Time: 762 hr

    Click to predict properties on the Chemicalize site


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