ChemSpider 2D Image | 5-Chlorosalicylidene Aniline | C13H10ClNO

5-Chlorosalicylidene Aniline

  • Molecular FormulaC13H10ClNO
  • Average mass231.678 Da
  • Monoisotopic mass231.045090 Da
  • ChemSpider ID10878712
  • Double-bond stereo - Double-bond stereo


More details:






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

15597-76-9 [RN]
4-Chlor-2-[(E)-(phenylimino)methyl]phenol [German] [ACD/IUPAC Name]
4-Chloro-2-[(E)-(phenylimino)methyl]phenol [ACD/IUPAC Name]
4-Chloro-2-[(E)-(phénylimino)méthyl]phénol [French] [ACD/IUPAC Name]
5-Chlorosalicylidene Aniline
Phenol, 4-chloro-2-[(E)-(phenylimino)methyl]- [ACD/Index Name]
[15597-76-9]
15501-17-4 [RN]
2-((1E)-2-phenyl-2-azavinyl)-4-chlorophenol
4-chloro-2-((phenylimino)methyl)phenol
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 380.2±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 183.8±25.1 °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: 4.24
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 821.02
ACD/KOC (pH 5.5): 4232.98
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 526.38
ACD/KOC (pH 7.4): 2713.88
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)         :   0.6987
   Biowin2 (Non-Linear Model)     :   0.6013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5590  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3927  (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):  0.0024
 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 =  15.9285 E-12 cm3/molecule-sec
      Half-Life =     0.672 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.058 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    :  5.577E+004
      Log Koc:  4.746 

 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       0.0524          16.1         1000       
   Water     12.4            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.661           8.1e+003     0          
     Persistence Time: 1.72e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement