ChemSpider 2D Image | (4E)-N-Hydroxy-2,3-dihydro-4(1H)-phenanthrenimine | C14H13NO

(4E)-N-Hydroxy-2,3-dihydro-4(1H)-phenanthrenimine

  • Molecular FormulaC14H13NO
  • Average mass211.259 Da
  • Monoisotopic mass211.099716 Da
  • ChemSpider ID7854084

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-N-Hydroxy-2,3-dihydro-4(1H)-phenanthrenimin [German] [ACD/IUPAC Name]
(4E)-N-Hydroxy-2,3-dihydro-4(1H)-phenanthrenimine [ACD/IUPAC Name]
(4E)-N-Hydroxy-2,3-dihydro-4(1H)-phénanthrénimine [French] [ACD/IUPAC Name]
(4E)-N-Hydroxy-2,3-dihydrophenanthren-4(1H)-imine
4(1H)-Phenanthrenone, 2,3-dihydro-, oxime, (4E)- [ACD/Index Name]
(NE)-N-(2,3-dihydro-1H-phenanthren-4-ylidene)hydroxylamine
4-(hydroxyimino)-1,2,3-trihydrophenanthrene
781-23-7 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 422.5±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 274.0±9.6 °C
    Index of Refraction: 1.646
    Molar Refractivity: 63.3±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 269.37
    ACD/KOC (pH 5.5): 1910.97
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 269.36
    ACD/KOC (pH 7.4): 1910.88
    Polar Surface Area: 33 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 46.7±7.0 dyne/cm
    Molar Volume: 174.4±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.64E-008  (Modified Grain method)
    Subcooled liquid VP: 8.71E-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):  5.272
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50129 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.083E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -5.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7016
   Biowin2 (Non-Linear Model)     :   0.6424
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6575  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1167
   Biowin6 (MITI Non-Linear Model):   0.0756
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0983
 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):  0.000116 Pa (8.71E-007 mm Hg)
  Log Koa (Koawin est  ): 10.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0258 
       Octanol/air (Koa) model:  0.00665 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.483 
       Mackay model           :  0.674 
       Octanol/air (Koa) model:  0.347 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.0739 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.578 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.654E+004
      Log Koc:  4.823 

 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 = 2.781 (BCF = 604.1)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.846E+004  hours   (1186 days)
    Half-Life from Model Lake : 3.106E+005  hours   (1.294E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.0998          3.95         1000       
   Water     13.4            900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  10.5            8.1e+003     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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