ChemSpider 2D Image | 4-Hydroxymetanilanilide | C12H12N2O3S

4-Hydroxymetanilanilide

  • Molecular FormulaC12H12N2O3S
  • Average mass264.300 Da
  • Monoisotopic mass264.056854 Da
  • ChemSpider ID59825

More details:

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

201-258-9 [EINECS]
2-aminophenol-4-sulfonanilide
3-Amino-4-hydroxybenzenesulfonanilide
3-Amino-4-hydroxy-N-phenylbenzenesulfonamide [ACD/IUPAC Name]
3-Amino-4-hydroxy-N-phénylbenzènesulfonamide [French] [ACD/IUPAC Name]
3-Amino-4-hydroxy-N-phenylbenzolsulfonamid [German] [ACD/IUPAC Name]
4-Hydroxymetanilanilide
80-20-6 [RN]
Benzenesulfonamide, 3-amino-4-hydroxy-N-phenyl- [ACD/Index Name]
Metanilanilide, 4-hydroxy-
More...

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

IOF34R1G66 [DBID]
AI3-62996 [DBID]
NSC 315543 [DBID]
NSC315543 [DBID]
UNII:IOF34R1G66 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 485.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 247.5±31.5 °C
Index of Refraction: 1.697
Molar Refractivity: 69.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.74
ACD/KOC (pH 5.5): 149.90
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 4.68
ACD/KOC (pH 7.4): 90.70
Polar Surface Area: 101 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 75.6±3.0 dyne/cm
Molar Volume: 179.3±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-009  (Modified Grain method)
    Subcooled liquid VP: 7.22E-008 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):  1735
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.444 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.686E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -12.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6319
   Biowin2 (Non-Linear Model)     :   0.5141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5585  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4026  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1019
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0937
 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):  9.63E-006 Pa (7.22E-008 mm Hg)
  Log Koa (Koawin est  ): 13.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.312 
       Octanol/air (Koa) model:  11.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.6418 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.189 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2882
      Log Koc:  3.460 

 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 = 0.251 (BCF = 1.782)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  8.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.111E+011  hours   (4.628E+009 days)
    Half-Life from Model Lake : 1.212E+012  hours   (5.048E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.76e-006       4.38         1000       
   Water     37.6            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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