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ChemSpider 2D Image | (E)-1-(2,3-Dichlorophenyl)-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]methanimine | C21H14Cl2N2O

(E)-1-(2,3-Dichlorophenyl)-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]methanimine

  • Molecular FormulaC21H14Cl2N2O
  • Average mass381.255 Da
  • Monoisotopic mass380.048309 Da
  • ChemSpider ID3431081

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(2,3-Dichlorophenyl)-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]methanimine [ACD/IUPAC Name]
(E)-1-(2,3-Dichlorophényl)-N-[2-(3-méthylphényl)-1,3-benzoxazol-5-yl]méthanimine [French] [ACD/IUPAC Name]
(E)-1-(2,3-Dichlorphenyl)-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]methanimin [German] [ACD/IUPAC Name]
5-Benzoxazolamine, N-[(1E)-(2,3-dichlorophenyl)methylene]-2-(3-methylphenyl)- [ACD/Index Name]
1-(2,3-Dichlorophenyl)-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]methanimine [ACD/IUPAC Name]

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

ZINC01885104 [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: 529.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 274.1±30.1 °C
Index of Refraction: 1.649
Molar Refractivity: 105.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 5.67
ACD/BCF (pH 5.5): 10873.80
ACD/KOC (pH 5.5): 23882.69
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 16560.17
ACD/KOC (pH 7.4): 36371.96
Polar Surface Area: 38 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 290.2±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) =  6.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-010  (Modified Grain method)
    Subcooled liquid VP: 2.38E-008 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):  0.01065
       log Kow used: 6.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0090152 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.098E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.53  (KowWin est)
  Log Kaw used:  -7.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2559
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8686  (months      )
   Biowin4 (Primary Survey Model) :   2.8985  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2959
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2614
 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):  3.17E-006 Pa (2.38E-008 mm Hg)
  Log Koa (Koawin est  ): 14.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  34.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2010 E-12 cm3/molecule-sec
      Half-Life =     0.529 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.354 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.097E+007
      Log Koc:  7.322 

 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 = 4.326 (BCF = 2.118e+004)
       log Kow used: 6.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.958E+006  hours   (8.156E+004 days)
    Half-Life from Model Lake : 2.136E+007  hours   (8.898E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.47  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.70  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       0.0366          12.7         1000       
   Water     1.68            1.44e+003    1000       
   Soil      40.9            2.88e+003    1000       
   Sediment  57.4            1.3e+004     0          
     Persistence Time: 5.29e+003 hr

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