Found 424 results

Search term: DATA_SOURCE in ('Bennett Group at SUNY Oneonta (BLONDES)')
ChemSpider 2D Image | MFCD00018761 | C13H10ClN

MFCD00018761

  • Molecular FormulaC13H10ClN
  • Average mass215.678 Da
  • Monoisotopic mass215.050171 Da
  • ChemSpider ID208587

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(4-Chlorophenyl)-N-phenylmethanimine [ACD/IUPAC Name]
(E)-1-(4-Chlorophényl)-N-phénylméthanimine [French] [ACD/IUPAC Name]
(E)-1-(4-Chlorphenyl)-N-phenylmethanimin [German] [ACD/IUPAC Name]
(E)-N-(4-Chlorobenzylidene)aniline
2362-79-0 [RN]
Benzenamine, N-[(1E)-(4-chlorophenyl)methylene]- [ACD/Index Name]
MFCD00018761
N-(4-chlorobenzylidene)aniline
N-[(1E)-(4-chlorophenyl)methylene]aniline
n-[(e)-(4-chlorophenyl)methylene]aniline
More...

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

NSC43310 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 327.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 151.6±23.2 °C
Index of Refraction: 1.568
Molar Refractivity: 65.0±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 426.46
ACD/KOC (pH 5.5): 2653.78
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 427.16
ACD/KOC (pH 7.4): 2658.15
Polar Surface Area: 12 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 38.5±7.0 dyne/cm
Molar Volume: 198.9±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000382  (Modified Grain method)
    Subcooled liquid VP: 0.000867 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):  18.85
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.811 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.751E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -2.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5905
   Biowin2 (Non-Linear Model)     :   0.4328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5379  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1409
   Biowin6 (MITI Non-Linear Model):   0.0707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1738
 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):  0.116 Pa (0.000867 mm Hg)
  Log Koa (Koawin est  ): 6.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E-005 
       Octanol/air (Koa) model:  5.83E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000936 
       Mackay model           :  0.00207 
       Octanol/air (Koa) model:  4.67E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7295 E-12 cm3/molecule-sec
      Half-Life =     1.867 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.402 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.373E+004
      Log Koc:  4.528 

 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 = 2.261 (BCF = 182.5)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.29  hours
    Half-Life from Model Lake :      268.2  hours   (11.17 days)

 Removal In Wastewater Treatment:
    Total removal:              26.17  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    23.09  percent
    Total to Air:                2.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.57            44.8         1000       
   Water     14              900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  2.33            8.1e+003     0          
     Persistence Time: 1.04e+003 hr

Click to predict properties on the Chemicalize site


Advertisement