Found 635 results

Search term: MF = 'C_{21}H_{19}NO_{2}S'
ChemSpider 2D Image | 2-Methoxy-N-{4-[(phenylsulfanyl)methyl]phenyl}benzamide | C21H19NO2S

2-Methoxy-N-{4-[(phenylsulfanyl)methyl]phenyl}benzamide

  • Molecular FormulaC21H19NO2S
  • Average mass349.446 Da
  • Monoisotopic mass349.113647 Da
  • ChemSpider ID741229

More details:

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

2-Methoxy-N-{4-[(phenylsulfanyl)methyl]phenyl}benzamid [German] [ACD/IUPAC Name]
2-Methoxy-N-{4-[(phenylsulfanyl)methyl]phenyl}benzamide [ACD/IUPAC Name]
2-Méthoxy-N-{4-[(phénylsulfanyl)méthyl]phényl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-methoxy-N-[4-[(phenylthio)methyl]phenyl]- [ACD/Index Name]
2-Methoxy-N-(4-phenylsulfanylmethyl-phenyl)-benzamide
2-methoxy-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
2-methoxy-N-{4-[(phenylthio)methyl]phenyl}benzamide
694485-35-3 [RN]
AC1LI3JQ
AGN-PC-0JWYXI
More...

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

AO-081/42095503 [DBID]
ZINC00382641 [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: 464.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 234.6±27.3 °C
    Index of Refraction: 1.653
    Molar Refractivity: 103.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1209.79
    ACD/KOC (pH 5.5): 5600.18
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1209.79
    ACD/KOC (pH 7.4): 5600.17
    Polar Surface Area: 64 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 56.1±5.0 dyne/cm
    Molar Volume: 282.8±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-011  (Modified Grain method)
    Subcooled liquid VP: 4.43E-009 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):  0.2812
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.905E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -11.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0513
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3366  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6310  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0459
   Biowin6 (MITI Non-Linear Model):   0.0199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6631
 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):  5.91E-007 Pa (4.43E-009 mm Hg)
  Log Koa (Koawin est  ): 16.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08 
       Octanol/air (Koa) model:  4.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.4156 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.316 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.321E+004
      Log Koc:  4.521 

 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 = 3.219 (BCF = 1655)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.438E+009  hours   (2.683E+008 days)
    Half-Life from Model Lake : 7.023E+010  hours   (2.926E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       0.000301        4.63         1000       
   Water     7.69            900          1000       
   Soil      70.9            1.8e+003     1000       
   Sediment  21.4            8.1e+003     0          
     Persistence Time: 2.31e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement