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Search term: MF = 'C_{21}H_{19}NS_{2}'
ChemSpider 2D Image | Diphenyl (2,6-dimethylphenyl)carbonodithioimidate | C21H19NS2

Diphenyl (2,6-dimethylphenyl)carbonodithioimidate

  • Molecular FormulaC21H19NS2
  • Average mass349.512 Da
  • Monoisotopic mass349.095886 Da
  • ChemSpider ID17261236

More details:

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

(2,6-Diméthylphényl)carbonodithioimidate de diphényle [French] [ACD/IUPAC Name]
Carbonodithioimidic acid, N-(2,6-dimethylphenyl)-, diphenyl ester [ACD/Index Name]
Diphenyl (2,6-dimethylphenyl)carbonodithioimidate [ACD/IUPAC Name]
Diphenyl-(2,6-dimethylphenyl)carbonodithioimidat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 519.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 268.1±32.9 °C
Index of Refraction: 1.610
Molar Refractivity: 110.0±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.28
ACD/LogD (pH 5.5): 6.87
ACD/BCF (pH 5.5): 97331.65
ACD/KOC (pH 5.5): 129469.75
ACD/LogD (pH 7.4): 6.87
ACD/BCF (pH 7.4): 97333.78
ACD/KOC (pH 7.4): 129472.59
Polar Surface Area: 63 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 41.5±7.0 dyne/cm
Molar Volume: 317.0±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) =  6.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-009  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  0.01016
       log Kow used: 6.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028809 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.888E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.78  (KowWin est)
  Log Kaw used:  -6.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9467
   Biowin2 (Non-Linear Model)     :   0.9426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2162  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1379
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7117
 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):  2.11E-005 Pa (1.58E-007 mm Hg)
  Log Koa (Koawin est  ): 13.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  5.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.837 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9908 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.167E+006
      Log Koc:  6.855 

 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 = 4.519 (BCF = 3.304e+004)
       log Kow used: 6.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.622E+005  hours   (6757 days)
    Half-Life from Model Lake : 1.769E+006  hours   (7.372E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.72  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.94  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       0.0524          6.42         1000       
   Water     2.13            900          1000       
   Soil      35              1.8e+003     1000       
   Sediment  62.8            8.1e+003     0          
     Persistence Time: 3.33e+003 hr

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