ChemSpider 2D Image | N-{2-[(Mesitylmethyl)sulfanyl]-2-methylpropyl}-4-methoxybenzamide | C22H29NO2S

N-{2-[(Mesitylmethyl)sulfanyl]-2-methylpropyl}-4-methoxybenzamide

  • Molecular FormulaC22H29NO2S
  • Average mass371.536 Da
  • Monoisotopic mass371.191895 Da
  • ChemSpider ID1221081

More details:






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

Benzamide, 4-methoxy-N-[2-methyl-2-[[(2,4,6-trimethylphenyl)methyl]thio]propyl]- [ACD/Index Name]
N-{2-[(Mesitylmethyl)sulfanyl]-2-methylpropyl}-4-methoxybenzamid [German] [ACD/IUPAC Name]
N-{2-[(Mesitylmethyl)sulfanyl]-2-methylpropyl}-4-methoxybenzamide [ACD/IUPAC Name]
N-{2-[(Mésitylméthyl)sulfanyl]-2-méthylpropyl}-4-méthoxybenzamide [French] [ACD/IUPAC Name]
MFCD00975580 [MDL number]
N-{2-[(mesitylmethyl)sulfanyl]-2-methylpropyl}-4-methoxybenzenecarboxamide

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

Bionet1_002543 [DBID]
MLS000326301 [DBID]
SMR000178886 [DBID]
ZINC01392496 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 543.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.6±30.1 °C
Index of Refraction: 1.566
Molar Refractivity: 112.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.67
ACD/BCF (pH 5.5): 11944.15
ACD/KOC (pH 5.5): 28841.39
ACD/LogD (pH 7.4): 5.67
ACD/BCF (pH 7.4): 11944.15
ACD/KOC (pH 7.4): 28841.39
Polar Surface Area: 64 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 343.4±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.5E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  0.02924
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026613 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.79E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.421E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -10.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8928
   Biowin2 (Non-Linear Model)     :   0.9359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8291  (months      )
   Biowin4 (Primary Survey Model) :   3.2352  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1649
   Biowin6 (MITI Non-Linear Model):   0.0269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7960
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 16.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  9.27E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.6353 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.415E+005
      Log Koc:  5.151 

 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 = 3.984 (BCF = 9643)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.449E+009  hours   (6.036E+007 days)
    Half-Life from Model Lake :  1.58E+010  hours   (6.585E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       0.000246        3.11         1000       
   Water     2.22            1.44e+003    1000       
   Soil      49.1            2.88e+003    1000       
   Sediment  48.7            1.3e+004     0          
     Persistence Time: 5.34e+003 hr




                    

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