ChemSpider 2D Image | 2-[(2-Cyanophenyl)sulfanyl]-N-(3,4-dimethoxybenzyl)benzamide | C23H20N2O3S

2-[(2-Cyanophenyl)sulfanyl]-N-(3,4-dimethoxybenzyl)benzamide

  • Molecular FormulaC23H20N2O3S
  • Average mass404.482 Da
  • Monoisotopic mass404.119476 Da
  • ChemSpider ID1715769

More details:

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

2-[(2-Cyanophenyl)sulfanyl]-N-(3,4-dimethoxybenzyl)benzamide [ACD/IUPAC Name]
2-[(2-Cyanophényl)sulfanyl]-N-(3,4-diméthoxybenzyl)benzamide [French] [ACD/IUPAC Name]
2-[(2-Cyanphenyl)sulfanyl]-N-(3,4-dimethoxybenzyl)benzamid [German] [ACD/IUPAC Name]
Benzamide, 2-[(2-cyanophenyl)thio]-N-[(3,4-dimethoxyphenyl)methyl]- [ACD/Index Name]
2-(2-CYANOPHENYL)SULFANYL-N-[(3,4-DIMETHOXYPHENYL)METHYL]BENZAMIDE
2-[(2-cyanophenyl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
2-[(2-cyanophenyl)thio]-N-(3,4-dimethoxybenzyl)benzamide
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD02018985
N-[(3,4-dimethoxyphenyl)methyl][2-(2-cyanophenylthio)phenyl]carboxamide

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

ZINC02998809 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 608.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 321.9±31.5 °C
    Index of Refraction: 1.650
    Molar Refractivity: 114.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.75
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 650.16
    ACD/KOC (pH 5.5): 3590.54
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 650.16
    ACD/KOC (pH 7.4): 3590.54
    Polar Surface Area: 97 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 61.9±5.0 dyne/cm
    Molar Volume: 313.8±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-013  (Modified Grain method)
    Subcooled liquid VP: 6.7E-011 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):  0.272
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.522E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -14.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3360
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0525  (months      )
   Biowin4 (Primary Survey Model) :   3.5586  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1331
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5920
 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):  8.93E-009 Pa (6.7E-011 mm Hg)
  Log Koa (Koawin est  ): 18.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  336 
       Octanol/air (Koa) model:  1.95E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.8886 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.811 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.569E+004
      Log Koc:  4.818 

 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 = 2.689 (BCF = 488.7)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.523E+013  hours   (6.347E+011 days)
    Half-Life from Model Lake : 1.662E+014  hours   (6.924E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       8.19e-006       3.62         1000       
   Water     7.88            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  6.16            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

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