ChemSpider 2D Image | salicylideneaniline | C13H11NO

salicylideneaniline

  • Molecular FormulaC13H11NO
  • Average mass197.232 Da
  • Monoisotopic mass197.084061 Da
  • ChemSpider ID10237273

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(E)-(Phenylimino)methyl]phenol [ACD/IUPAC Name]
2-[(E)-(Phenylimino)methyl]phenol [German] [ACD/IUPAC Name]
2-[(E)-(Phénylimino)méthyl]phénol [French] [ACD/IUPAC Name]
2-hydroxybenzalaniline
2-Hydroxybenzylideneaniline
779-84-0 [RN]
MFCD00020066 [MDL number]
N-(2-hydroxybenzylidene)aniline
N-Salicylideneaniline
Phenol, 2-[(E)-(phenylimino)methyl]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

565504_ALDRICH [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: 343.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 213.8±12.4 °C
Index of Refraction: 1.570
Molar Refractivity: 61.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 129.29
ACD/KOC (pH 5.5): 1128.59
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 112.43
ACD/KOC (pH 7.4): 981.48
Polar Surface Area: 33 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 40.8±7.0 dyne/cm
Molar Volume: 186.8±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) =  2.72
    Log Kow (Exper. database match) =  3.09
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-005  (Modified Grain method)
    MP  (exp database):  49.5 deg C
    Subcooled liquid VP: 9.37E-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):  394.7
       log Kow used: 3.09 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2021.8 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 :   1.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.669E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (exp database)
  Log Kaw used:  -6.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8975
   Biowin2 (Non-Linear Model)     :   0.9486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8417  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6078  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2538
   Biowin6 (MITI Non-Linear Model):   0.2081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3092
 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):  0.0125 Pa (9.37E-005 mm Hg)
  Log Koa (Koawin est  ): 9.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00024 
       Octanol/air (Koa) model:  0.000724 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0086 
       Mackay model           :  0.0188 
       Octanol/air (Koa) model:  0.0548 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.3241 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.444E+004
      Log Koc:  4.537 

 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 = 1.679 (BCF = 47.79)
       log Kow used: 3.09 (expkow database)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.062E+004  hours   (3359 days)
    Half-Life from Model Lake : 8.796E+005  hours   (3.665E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.134           5.79         1000       
   Water     18.8            360          1000       
   Soil      80.7            720          1000       
   Sediment  0.371           3.24e+003    0          
     Persistence Time: 666 hr

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