ChemSpider 2D Image | MFCD00556350 | C14H13NO2

MFCD00556350

  • Molecular FormulaC14H13NO2
  • Average mass227.258 Da
  • Monoisotopic mass227.094635 Da
  • ChemSpider ID21361761

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Methoxy-4-[(E)-(phenylimino)methyl]phenol [German] [ACD/IUPAC Name]
2-Methoxy-4-[(E)-(phenylimino)methyl]phenol [ACD/IUPAC Name]
2-Méthoxy-4-[(E)-(phénylimino)méthyl]phénol [French] [ACD/IUPAC Name]
2-METHOXY-4-PHENYLIMINOMETHYL-PHENOL
MFCD00556350
Phenol, 2-methoxy-4-[(E)-(phenylimino)methyl]- [ACD/Index Name]
(E)-2-methoxy-4-((phenylimino)methyl)phenol
17696-53-6 [RN]
2-METHOXY-4-[(1E)-(PHENYLIMINO)METHYL]PHENOL
2-methoxy-4-[(E)-phenyliminomethyl]phenol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 391.0±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 190.3±25.1 °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: 2.53
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 68.78
ACD/KOC (pH 5.5): 714.44
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 66.58
ACD/KOC (pH 7.4): 691.59
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) =  2.55

 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):  210.7
       log Kow used: 2.55 (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]:  3.605E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -7.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0152
   Biowin2 (Non-Linear Model)     :   0.9913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7172  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6415  (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):  0.5031
 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  ): 10.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.001 
       Octanol/air (Koa) model:  0.00352 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0349 
       Mackay model           :  0.0741 
       Octanol/air (Koa) model:  0.22 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1706 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.195 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    :  2.451E+004
      Log Koc:  4.389 

 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 = 1.260 (BCF = 18.22)
       log Kow used: 2.55 (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:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.00507         6.39         1000       
   Water     15.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.141           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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