ChemSpider 2D Image | 4-Chlorobenzyl heptyl 3-pyridinylcarbonodithioimidate | C20H25ClN2S2

4-Chlorobenzyl heptyl 3-pyridinylcarbonodithioimidate

  • Molecular FormulaC20H25ClN2S2
  • Average mass393.009 Da
  • Monoisotopic mass392.114777 Da
  • ChemSpider ID186405
  • Double-bond stereo - Double-bond stereo


More details:






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

(4-chlorophenyl)methyl heptyl 3-pyridinylcarbonimidodithioate
3-Pyridinylcarbonodithioimidate de 4-chlorobenzyle et d'heptyle [French] [ACD/IUPAC Name]
4-Chlorbenzyl-heptyl-3-pyridinylcarbonodithioimidat [German] [ACD/IUPAC Name]
4-Chlorobenzyl heptyl 3-pyridinylcarbonodithioimidate [ACD/IUPAC Name]
Carbonimidodithioic acid, 3-pyridinyl-, (4-chlorophenyl)methyl heptyl ester
Carbonodithioimidic acid, N-3-pyridinyl-, (4-chlorophenyl)methyl heptyl ester [ACD/Index Name]
(4-CHLOROPHENYL)METHYL HEPTYL-3-PYRIDINYLCARBONIMIDODITHIOATE
34763-28-5 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 523.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 270.4±32.9 °C
Index of Refraction: 1.587
Molar Refractivity: 115.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 8.32
ACD/LogD (pH 5.5): 8.14
ACD/BCF (pH 5.5): 887462.81
ACD/KOC (pH 5.5): 618776.69
ACD/LogD (pH 7.4): 8.16
ACD/BCF (pH 7.4): 943981.88
ACD/KOC (pH 7.4): 658184.19
Polar Surface Area: 76 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 42.0±7.0 dyne/cm
Molar Volume: 344.4±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) =  7.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-009  (Modified Grain method)
    Subcooled liquid VP: 9.09E-008 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):  0.003205
       log Kow used: 7.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14402 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.114E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.05  (KowWin est)
  Log Kaw used:  -8.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3319
   Biowin2 (Non-Linear Model)     :   0.0123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2082  (months      )
   Biowin4 (Primary Survey Model) :   3.3657  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1774
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0627
 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):  1.21E-005 Pa (9.09E-008 mm Hg)
  Log Koa (Koawin est  ): 15.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.248 
       Octanol/air (Koa) model:  1.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.6913 E-12 cm3/molecule-sec
      Half-Life =     0.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.474 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.82E+006
      Log Koc:  6.450 

 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 = 4.737 (BCF = 5.457e+004)
       log Kow used: 7.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.951E+007  hours   (8.128E+005 days)
    Half-Life from Model Lake : 2.128E+008  hours   (8.867E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  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       0.00169         8.95         1000       
   Water     1.28            1.44e+003    1000       
   Soil      42.7            2.88e+003    1000       
   Sediment  56              1.3e+004     0          
     Persistence Time: 6.08e+003 hr




                    

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