ChemSpider 2D Image | Salicylidene o-Chloroaniline | C13H10ClNO

Salicylidene o-Chloroaniline

  • Molecular FormulaC13H10ClNO
  • Average mass231.678 Da
  • Monoisotopic mass231.045090 Da
  • ChemSpider ID12945297

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(2-Chloro-phenylimino)-methyl]-phenol
2-[[(2-Chlorophenyl)imino]methyl]phenol
2-{(E)-[(2-Chlorophenyl)imino]methyl}phenol [ACD/IUPAC Name]
2-{(E)-[(2-Chlorophényl)imino]méthyl}phénol [French] [ACD/IUPAC Name]
2-{(E)-[(2-Chlorphenyl)imino]methyl}phenol [German] [ACD/IUPAC Name]
3172-42-7 [RN]
Phenol, 2-[(E)-[(2-chlorophenyl)imino]methyl]- [ACD/Index Name]
Salicylidene o-Chloroaniline
1516-01-4 [RN]
2-(((2-Chlorophenyl)imino)methyl)phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00020069 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 405.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 198.8±24.6 °C
Index of Refraction: 1.586
Molar Refractivity: 65.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 324.55
ACD/KOC (pH 5.5): 2182.36
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 286.95
ACD/KOC (pH 7.4): 1929.54
Polar Surface Area: 33 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 42.5±7.0 dyne/cm
Molar Volume: 196.2±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-006  (Modified Grain method)
    Subcooled liquid VP: 3.02E-005 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):  151.3
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  482.78 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 :   7.59E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.435E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -6.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5706
   Biowin2 (Non-Linear Model)     :   0.1997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5370  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1493
   Biowin6 (MITI Non-Linear Model):   0.0648
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2158
 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):  0.00403 Pa (3.02E-005 mm Hg)
  Log Koa (Koawin est  ): 9.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000745 
       Octanol/air (Koa) model:  0.00185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0262 
       Mackay model           :  0.0563 
       Octanol/air (Koa) model:  0.129 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6898 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.938 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0412 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.693E+004
      Log Koc:  4.755 

 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 = 1.892 (BCF = 77.91)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  7.59E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.174E+005  hours   (4892 days)
    Half-Life from Model Lake : 1.281E+006  hours   (5.338E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.0467          5.88         1000       
   Water     13.1            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.697           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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