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ChemSpider 2D Image | p-Benzylideneaminophenol | C13H11NO

p-Benzylideneaminophenol

  • Molecular FormulaC13H11NO
  • Average mass197.232 Da
  • Monoisotopic mass197.084061 Da
  • ChemSpider ID11017

  • Double-bond stereo - Double-bond stereo

More details:

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

4-(Benzylideneamino)phenol [ACD/IUPAC Name]
4-[(E)-Benzylidenamino]phenol [German] [ACD/IUPAC Name]
4-[(E)-Benzylideneamino]phenol [ACD/IUPAC Name]
4-[(E)-Benzylidèneamino]phénol [French] [ACD/IUPAC Name]
4-[(phenylmethylidene)amino]phenol
4-{[(E)-Phenylmethylene]amino}phenol
4-{[(E)-phenylmethylidene]amino}phenol
588-53-4 [RN]
MFCD00020154 [MDL number]
p-Benzylideneaminophenol
More...

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

AIDS019987 [DBID]
AIDS-019987 [DBID]
CBDivE_002101 [DBID]
NSC 1565 [DBID]
NSC1565 [DBID]
ZINC00153228 [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: 376.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 239.0±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: 2.32
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.60
ACD/KOC (pH 5.5): 827.70
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 85.67
ACD/KOC (pH 7.4): 838.14
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

 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):  1.93E-005  (Modified Grain method)
    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):  815.1
       log Kow used: 2.72 (estimated)
       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]:  6.145E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -6.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.100
      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  ): 9.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00024 
       Octanol/air (Koa) model:  0.000309 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0086 
       Mackay model           :  0.0188 
       Octanol/air (Koa) model:  0.0241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.2654 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.967 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    :  3.373E+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 = 1.395 (BCF = 24.85)
       log Kow used: 2.72 (estimated)

 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:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       0.138           5.93         1000       
   Water     19.7            360          1000       
   Soil      79.9            720          1000       
   Sediment  0.199           3.24e+003    0          
     Persistence Time: 657 hr

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