ChemSpider 2D Image | MFCD00037176 | C14H13NO2

MFCD00037176

  • Molecular FormulaC14H13NO2
  • Average mass227.258 Da
  • Monoisotopic mass227.094635 Da
  • ChemSpider ID87811
  • Double-bond stereo - Double-bond stereo


More details:






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

3230-39-5 [RN]
4-[(E)-(4-Methoxybenzyliden)amino]phenol [German] [ACD/IUPAC Name]
4-[(E)-(4-Methoxybenzylidene)amino]phenol [ACD/IUPAC Name]
4-[(E)-(4-Méthoxybenzylidène)amino]phénol [French] [ACD/IUPAC Name]
4-{[(E)-(4-Methoxyphenyl)methylene]amino}phenol
MFCD00037176
p-((p-Methoxybenzylidene)amino)phenol
p-(p-Methoxybenzylideneamino)phenol
Phenol, 4-(((4-methoxyphenyl)methylene)amino)-
Phenol, 4-[[(1E)-(4-methoxyphenyl)methylene]amino]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-52023 [DBID]
AIDS080434 [DBID]
AIDS-080434 [DBID]
AN-329/05191041 [DBID]
BAS 00594021 [DBID]
CBDivE_002035 [DBID]
CDS1_000074 [DBID]
DivK1c_001114 [DBID]
Maybridge1_002362 [DBID]
NSC 112115 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 410.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 202.0±24.6 °C
Index of Refraction: 1.556
Molar Refractivity: 67.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 112.42
ACD/KOC (pH 5.5): 988.02
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 124.42
ACD/KOC (pH 7.4): 1093.48
Polar Surface Area: 42 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 39.3±7.0 dyne/cm
Molar Volume: 208.6±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-006  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  484.2
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1096.2 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 :   6.06E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.569E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -7.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8871
   Biowin2 (Non-Linear Model)     :   0.9497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6952  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3519
   Biowin6 (MITI Non-Linear Model):   0.2727
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2849
 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):  0.003 Pa (2.25E-005 mm Hg)
  Log Koa (Koawin est  ): 10.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.001 
       Octanol/air (Koa) model:  0.00625 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0349 
       Mackay model           :  0.0741 
       Octanol/air (Koa) model:  0.333 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.3464 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0545 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.401E+004
      Log Koc:  4.380 

 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 = 1.458 (BCF = 28.68)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.456E+006  hours   (6.069E+004 days)
    Half-Life from Model Lake : 1.589E+007  hours   (6.62E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.00481         3.93         1000       
   Water     14              900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.206           8.1e+003     0          
     Persistence Time: 1.7e+003 hr




                    

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