ChemSpider 2D Image | cresotamide | C8H9NO2

cresotamide

  • Molecular FormulaC8H9NO2
  • Average mass151.163 Da
  • Monoisotopic mass151.063324 Da
  • ChemSpider ID24587

More details:

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

14008-60-7 [RN]
2,3-cresotamide
237-821-0 [EINECS]
2-Hydroxy-3-methylbenzamid [German] [ACD/IUPAC Name]
2-Hydroxy-3-methylbenzamide [ACD/IUPAC Name]
2-Hydroxy-3-méthylbenzamide [French] [ACD/IUPAC Name]
5748P7L6IT
Benzamide, 2-hydroxy-3-methyl- [ACD/Index Name]
Cresotamida [Spanish] [INN]
cresotamide [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3321 [DBID]
BRN 1101526 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 272.9±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.2±3.0 kJ/mol
    Flash Point: 118.8±25.4 °C
    Index of Refraction: 1.598
    Molar Refractivity: 41.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 8.72
    ACD/KOC (pH 5.5): 163.94
    ACD/LogD (pH 7.4): 1.51
    ACD/BCF (pH 7.4): 8.19
    ACD/KOC (pH 7.4): 153.93
    Polar Surface Area: 63 Å2
    Polarizability: 16.6±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 122.8±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) =  1.58
    Log Kow (Exper. database match) =  2.12
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-006  (Modified Grain method)
    Subcooled liquid VP: 4.93E-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):  4410
       log Kow used: 2.12 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0358e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.057E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (exp database)
  Log Kaw used:  -7.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0562
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7924  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8062  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5194
   Biowin6 (MITI Non-Linear Model):   0.5507
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3091
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00657 Pa (4.93E-005 mm Hg)
  Log Koa (Koawin est  ): 10.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000456 
       Octanol/air (Koa) model:  0.00247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0162 
       Mackay model           :  0.0352 
       Octanol/air (Koa) model:  0.165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5186 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.248 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0257 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.9
      Log Koc:  2.149 

 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 = 0.932 (BCF = 8.559)
       log Kow used: 2.12 (expkow database)

 Volatilization from Water:
    Henry LC:  3.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.25E+006  hours   (9.373E+004 days)
    Half-Life from Model Lake : 2.454E+007  hours   (1.023E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.0061          6.5          1000       
   Water     21.6            360          1000       
   Soil      78.3            720          1000       
   Sediment  0.0877          3.24e+003    0          
     Persistence Time: 718 hr

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