Found 36 results

Search term: MF = 'C_{23}H_{23}N_{3}S_{2}'
ChemSpider 2D Image | Benzyl N-methyl-N'-[(3-methylphenyl)carbamothioyl]-N-phenylcarbamimidothioate | C23H23N3S2

Benzyl N-methyl-N'-[(3-methylphenyl)carbamothioyl]-N-phenylcarbamimidothioate

  • Molecular FormulaC23H23N3S2
  • Average mass405.579 Da
  • Monoisotopic mass405.133331 Da
  • ChemSpider ID3111624

More details:

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

Benzyl N-methyl-N'-[(3-methylphenyl)carbamothioyl]-N-phenylcarbamimidothioate [ACD/IUPAC Name]
Benzyl-N-methyl-N'-[(3-methylphenyl)carbamothioyl]-N-phenylcarbamimidothioat [German] [ACD/IUPAC Name]
Carbamimidothioic acid, N-methyl-N'-[[(3-methylphenyl)amino]thioxomethyl]-N-phenyl-, phenylmethyl ester [ACD/Index Name]
N-Méthyl-N'-[(3-méthylphényl)carbamothioyl]-N-phénylcarbamimidothioate de benzyle [French] [ACD/IUPAC Name]
84919-11-9 [RN]

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

NSC381787 [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: 538.2±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.3±30.9 °C
Index of Refraction: 1.618
Molar Refractivity: 125.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 8731.50
ACD/KOC (pH 5.5): 23047.19
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8715.56
ACD/KOC (pH 7.4): 23005.12
Polar Surface Area: 85 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 42.3±7.0 dyne/cm
Molar Volume: 358.8±7.0 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) =  7.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-011  (Modified Grain method)
    Subcooled liquid VP: 4.23E-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):  0.001266
       log Kow used: 7.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.996e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.197E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.43  (KowWin est)
  Log Kaw used:  -8.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0755
   Biowin2 (Non-Linear Model)     :   0.9840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2179  (months      )
   Biowin4 (Primary Survey Model) :   3.4093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2666
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0901
 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):  5.64E-007 Pa (4.23E-009 mm Hg)
  Log Koa (Koawin est  ): 16.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.32 
       Octanol/air (Koa) model:  2.62E+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 = 210.3860 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 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    :  5.453E+005
      Log Koc:  5.737 

 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 = 4.215 (BCF = 1.64e+004)
       log Kow used: 7.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.911E+007  hours   (7.963E+005 days)
    Half-Life from Model Lake : 2.085E+008  hours   (8.686E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.00917         1.22         1000       
   Water     1.39            1.44e+003    1000       
   Soil      33.2            2.88e+003    1000       
   Sediment  65.4            1.3e+004     0          
     Persistence Time: 4.96e+003 hr

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