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ChemSpider 2D Image | (2E)-N-Hydroxy-1-methylbenzo[cd]indol-2(1H)-imine | C12H10N2O

(2E)-N-Hydroxy-1-methylbenzo[cd]indol-2(1H)-imine

  • Molecular FormulaC12H10N2O
  • Average mass198.221 Da
  • Monoisotopic mass198.079315 Da
  • ChemSpider ID4681826

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-Hydroxy-1-methylbenzo[cd]indol-2(1H)-imin [German] [ACD/IUPAC Name]
(2E)-N-Hydroxy-1-methylbenzo[cd]indol-2(1H)-imine [ACD/IUPAC Name]
(2E)-N-Hydroxy-1-méthylbenzo[cd]indol-2(1H)-imine [French] [ACD/IUPAC Name]
Benz[cd]indol-2(1H)-one, 1-methyl-, oxime, (2E)- [ACD/Index Name]
(NE)-N-(1-methylbenzo[cd]indol-2-ylidene)hydroxylamine
1015-62-9 [RN]
1-methylbenzo[cd]indol-2(1H)-one oxime

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

ZINC03190784 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 420.9±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 208.4±24.0 °C
    Index of Refraction: 1.686
    Molar Refractivity: 57.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 31.66
    ACD/KOC (pH 5.5): 412.73
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 31.66
    ACD/KOC (pH 7.4): 412.73
    Polar Surface Area: 36 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 50.4±7.0 dyne/cm
    Molar Volume: 152.1±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-007  (Modified Grain method)
    Subcooled liquid VP: 1.91E-006 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):  17.91
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.548 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.694E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -8.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6532
   Biowin2 (Non-Linear Model)     :   0.5483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7611  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5617  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1721
   Biowin6 (MITI Non-Linear Model):   0.0790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1839
 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):  0.000255 Pa (1.91E-006 mm Hg)
  Log Koa (Koawin est  ): 10.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.0156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.298 
       Mackay model           :  0.485 
       Octanol/air (Koa) model:  0.556 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2648 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.863E+004
      Log Koc:  4.270 

 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 = 1.362 (BCF = 23.01)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.48E+006  hours   (1.867E+005 days)
    Half-Life from Model Lake : 4.887E+007  hours   (2.036E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       0.0047          1.28         1000       
   Water     18.1            360          1000       
   Soil      81.7            720          1000       
   Sediment  0.17            3.24e+003    0          
     Persistence Time: 745 hr

    Click to predict properties on the Chemicalize site


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