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ChemSpider 2D Image | 2,4-Dihydroxy-2'-methoxybenzanilide | C14H13NO4

2,4-Dihydroxy-2'-methoxybenzanilide

  • Molecular FormulaC14H13NO4
  • Average mass259.257 Da
  • Monoisotopic mass259.084473 Da
  • ChemSpider ID10815555

More details:

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

129205-19-2 [RN]
2,4-Dihydroxy-2'-methoxybenzanilide [ACD/IUPAC Name]
2,4-Dihydroxy-N-(2-methoxyphenyl)benzamid [German] [ACD/IUPAC Name]
2,4-Dihydroxy-N-(2-methoxyphenyl)benzamide [ACD/IUPAC Name]
2,4-Dihydroxy-N-(2-méthoxyphényl)benzamide [French] [ACD/IUPAC Name]
38047228 [Beilstein]
419-090-1 [EINECS]
Benzamide, 2,4-dihydroxy-N-(2-methoxyphenyl)- [ACD/Index Name]
DTXSID40611492 [CompTox]
MFCD00563293 [MDL number]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 382.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 185.3±23.2 °C
Index of Refraction: 1.677
Molar Refractivity: 71.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 137.77
ACD/KOC (pH 5.5): 1179.97
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 85.86
ACD/KOC (pH 7.4): 735.39
Polar Surface Area: 79 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 63.3±3.0 dyne/cm
Molar Volume: 189.2±3.0 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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-011  (Modified Grain method)
    Subcooled liquid VP: 3.86E-009 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):  811.1
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3915.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.85E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.351E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -13.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1978
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6267  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8356  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4491
   Biowin6 (MITI Non-Linear Model):   0.2864
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1399
 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):  5.15E-007 Pa (3.86E-009 mm Hg)
  Log Koa (Koawin est  ): 15.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.83 
       Octanol/air (Koa) model:  1.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.1096 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  706.5
      Log Koc:  2.849 

 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 = 1.097 (BCF = 12.51)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.85E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.571E+011  hours   (3.988E+010 days)
    Half-Life from Model Lake : 1.044E+013  hours   (4.35E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       2.59e-006       1.28         1000       
   Water     17.9            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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