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ChemSpider 2D Image | N-(4-Chlorobenzylidene)-p-toluidine | C14H12ClN

N-(4-Chlorobenzylidene)-p-toluidine

  • Molecular FormulaC14H12ClN
  • Average mass229.705 Da
  • Monoisotopic mass229.065826 Da
  • ChemSpider ID458343
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-1-(4-Chlorophenyl)-N-(4-methylphenyl)methanimine [ACD/IUPAC Name]
(E)-1-(4-Chlorophényl)-N-(4-méthylphényl)méthanimine [French] [ACD/IUPAC Name]
(E)-1-(4-Chlorphenyl)-N-(4-methylphenyl)methanimin [German] [ACD/IUPAC Name]
Benzenamine, N-[(1E)-(4-chlorophenyl)methylene]-4-methyl- [ACD/Index Name]
N-(4-Chlorobenzylidene)-p-toluidine
N-[(4-chlorophenyl)methylene]-4-methylaniline
N-[(E)-(4-Chlorophenyl)methylene]-4-methylaniline
N-[(E)-(4-chlorophenyl)methylidene]-4-methylaniline
p-chlorobenzylidene-(4-methylphenyl)-amine
(4-chlorobenzylidene)(4-methylphenyl)amine
More...

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

ZINC00110801 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 354.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 168.1±25.9 °C
Index of Refraction: 1.562
Molar Refractivity: 69.4±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1009.18
ACD/KOC (pH 5.5): 4912.91
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1013.25
ACD/KOC (pH 7.4): 4932.72
Polar Surface Area: 12 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 36.5±7.0 dyne/cm
Molar Volume: 214.1±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000131  (Modified Grain method)
    Subcooled liquid VP: 0.000425 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):  5.409
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.023 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.320E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -2.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5104
   Biowin2 (Non-Linear Model)     :   0.1556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4101  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2824  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1324
   Biowin6 (MITI Non-Linear Model):   0.0576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6683
 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):  0.0567 Pa (0.000425 mm Hg)
  Log Koa (Koawin est  ): 6.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.29E-005 
       Octanol/air (Koa) model:  1.83E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00191 
       Mackay model           :  0.00422 
       Octanol/air (Koa) model:  0.000147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3105 E-12 cm3/molecule-sec
      Half-Life =     1.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.786 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00306 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.463E+004
      Log Koc:  4.737 

 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 = 2.683 (BCF = 481.7)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.57  hours
    Half-Life from Model Lake :      264.2  hours   (11.01 days)

 Removal In Wastewater Treatment:
    Total removal:              51.48  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.08  percent
    Total to Air:                1.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.08            27.6         1000       
   Water     12.7            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  7.4             8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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