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Search term: MF = 'C_{15}H_{17}ClN_{2}O_{2}S'
ChemSpider 2D Image | N-(4-Chlorobenzyl)-N'-(4-methylbenzyl)sulfuric diamide | C15H17ClN2O2S

N-(4-Chlorobenzyl)-N'-(4-methylbenzyl)sulfuric diamide

  • Molecular FormulaC15H17ClN2O2S
  • Average mass324.826 Da
  • Monoisotopic mass324.069916 Da
  • ChemSpider ID1229152

More details:

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

Diamide N-(4-chlorobenzyl)-N'-(4-méthylbenzyl)sulfurique [French] [ACD/IUPAC Name]
N-(4-Chlorbenzyl)-N'-(4-methylbenzyl)schwefeldiamid [German] [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-N'-(4-methylbenzyl)sulfuric diamide [ACD/IUPAC Name]
Sulfamide, N-[(4-chlorophenyl)methyl]-N'-[(4-methylphenyl)methyl]- [ACD/Index Name]
[(4-chlorophenyl)methyl]({[(4-methylphenyl)methyl]sulfamoyl})amine
478261-02-8 [RN]
MFCD00793007 [MDL number]
N-(4-chlorobenzyl)-N'-(4-methylbenzyl)sulfamide

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

ZINC01403224 [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: 488.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.4±31.5 °C
    Index of Refraction: 1.607
    Molar Refractivity: 86.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 241.89
    ACD/KOC (pH 5.5): 1769.27
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 241.65
    ACD/KOC (pH 7.4): 1767.54
    Polar Surface Area: 67 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 249.8±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.59E-009  (Modified Grain method)
    Subcooled liquid VP: 4.99E-007 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):  5.516
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.811 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.21E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.431E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -7.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4652
   Biowin2 (Non-Linear Model)     :   0.0456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1999  (months      )
   Biowin4 (Primary Survey Model) :   3.1452  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2522
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7161
 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):  6.65E-005 Pa (4.99E-007 mm Hg)
  Log Koa (Koawin est  ): 11.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0451 
       Octanol/air (Koa) model:  0.0411 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.62 
       Mackay model           :  0.783 
       Octanol/air (Koa) model:  0.767 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3810 E-12 cm3/molecule-sec
      Half-Life =     0.421 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.057 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.701 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.789E+004
      Log Koc:  4.763 

 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 = 2.186 (BCF = 153.6)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  8.21E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.285E+006  hours   (5.355E+004 days)
    Half-Life from Model Lake : 1.402E+007  hours   (5.842E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.0118          10.1         1000       
   Water     9.04            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.46            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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