ChemSpider 2D Image | N-(5-Isopropyl-4-methoxy-2-methylphenyl)-2-(methylsulfanyl)benzamide | C19H23NO2S

N-(5-Isopropyl-4-methoxy-2-methylphenyl)-2-(methylsulfanyl)benzamide

  • Molecular FormulaC19H23NO2S
  • Average mass329.456 Da
  • Monoisotopic mass329.144958 Da
  • ChemSpider ID700850

More details:

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

Benzamide, N-[4-methoxy-2-methyl-5-(1-methylethyl)phenyl]-2-(methylthio)- [ACD/Index Name]
N-(5-Isopropyl-4-methoxy-2-methylphenyl)-2-(methylsulfanyl)benzamid [German] [ACD/IUPAC Name]
N-(5-Isopropyl-4-methoxy-2-methylphenyl)-2-(methylsulfanyl)benzamide [ACD/IUPAC Name]
N-(5-Isopropyl-4-méthoxy-2-méthylphényl)-2-(méthylsulfanyl)benzamide [French] [ACD/IUPAC Name]
N-[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]-2-(methylsulfanyl)benzamide
345991-40-4 [RN]
MFCD02019028
N-(4-METHOXY-2-METHYL-5-PROPAN-2-YLPHENYL)-2-METHYLSULFANYLBENZAMIDE
N-(5-isopropyl-4-methoxy-2-methylphenyl)-2-(methylthio)benzamide
N-[4-methoxy-2-methyl-5-(methylethyl)phenyl](2-methylthiophenyl)carboxamide

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

ZINC00308310 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 404.4±45.0 °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: 198.4±28.7 °C
    Index of Refraction: 1.590
    Molar Refractivity: 97.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.05
    ACD/LogD (pH 5.5): 4.95
    ACD/BCF (pH 5.5): 3431.39
    ACD/KOC (pH 5.5): 11810.91
    ACD/LogD (pH 7.4): 4.95
    ACD/BCF (pH 7.4): 3431.35
    ACD/KOC (pH 7.4): 11810.79
    Polar Surface Area: 64 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 47.0±5.0 dyne/cm
    Molar Volume: 288.3±5.0 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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.27E-010  (Modified Grain method)
    Subcooled liquid VP: 6.04E-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):  0.6277
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.021E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -9.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0421
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2091  (months      )
   Biowin4 (Primary Survey Model) :   3.5179  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1365
   Biowin6 (MITI Non-Linear Model):   0.0320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8978
 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):  8.05E-006 Pa (6.04E-008 mm Hg)
  Log Koa (Koawin est  ): 14.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.373 
       Octanol/air (Koa) model:  87.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.0998 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.512 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6882
      Log Koc:  3.838 

 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 = 3.013 (BCF = 1029)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.351E+008  hours   (9.796E+006 days)
    Half-Life from Model Lake : 2.565E+009  hours   (1.069E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.000388        5.02         1000       
   Water     6.81            1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  14              1.3e+004     0          
     Persistence Time: 3.31e+003 hr

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