ChemSpider 2D Image | MFCD00134763 | C21H16ClNO3

MFCD00134763

  • Molecular FormulaC21H16ClNO3
  • Average mass365.810 Da
  • Monoisotopic mass365.081879 Da
  • ChemSpider ID12552683

  • Double-bond stereo - Double-bond stereo

More details:

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

(5-Chloro-2-{[(E)-(2-hydroxy-3-methoxyphenyl)methylene]amino}phenyl)(phenyl)methanone
{5-Chlor-2-[(E)-(2-hydroxy-3-methoxybenzyliden)amino]phenyl}(phenyl)methanon [German] [ACD/IUPAC Name]
{5-Chloro-2-[(2-hydroxy-3-methoxy-benzylidene)-amino]-phenyl}-phenyl-methanone
{5-Chloro-2-[(E)-(2-hydroxy-3-methoxybenzylidene)amino]phenyl}(phenyl)methanone [ACD/IUPAC Name]
{5-Chloro-2-[(E)-(2-hydroxy-3-méthoxybenzylidène)amino]phényl}(phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [5-chloro-2-[[(1E)-(2-hydroxy-3-methoxyphenyl)methylene]amino]phenyl]phenyl- [ACD/Index Name]
MFCD00134763
(5-chloro-2-{[(1E)-(2-hydroxy-3-methoxyphenyl)methylene]amino}phenyl)(phenyl)methanone
(5-chloro-2-{[(E)-(2-hydroxy-3-methoxyphenyl)methylidene]amino}phenyl)(phenyl)methanone
(E)-(5-chloro-2-((2-hydroxy-3-methoxybenzylidene)amino)phenyl)(phenyl)methanone
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: 589.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.2±3.0 kJ/mol
    Flash Point: 310.2±30.1 °C
    Index of Refraction: 1.599
    Molar Refractivity: 102.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.78
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2692.70
    ACD/KOC (pH 5.5): 9922.58
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2279.81
    ACD/KOC (pH 7.4): 8401.08
    Polar Surface Area: 59 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 44.4±7.0 dyne/cm
    Molar Volume: 299.2±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-011  (Modified Grain method)
    Subcooled liquid VP: 5E-009 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):  0.9677
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.733 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.691E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -11.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7736
   Biowin2 (Non-Linear Model)     :   0.5748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1819  (months      )
   Biowin4 (Primary Survey Model) :   3.2541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0883
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5774
 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):  6.67E-007 Pa (5E-009 mm Hg)
  Log Koa (Koawin est  ): 15.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5 
       Octanol/air (Koa) model:  811 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.4433 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.174 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.694E+005
      Log Koc:  5.430 

 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 = 1.805 (BCF = 63.89)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.912E+009  hours   (2.88E+008 days)
    Half-Life from Model Lake : 7.541E+010  hours   (3.142E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.00018         6.35         1000       
   Water     8               1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  5.43            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

    Click to predict properties on the Chemicalize site


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