ChemSpider 2D Image | Screen | C19H23ClN2O2S

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  • Molecular FormulaC19H23ClN2O2S
  • Average mass378.916 Da
  • Monoisotopic mass378.116882 Da
  • ChemSpider ID37831

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

259-686-7 [EINECS]
55512-33-9 [RN]
Carbonothioate de O-(6-chloro-3-phényl-4-pyridazinyle) et de S-octyle [French] [ACD/IUPAC Name]
Carbonothioic acid, O-(6-chloro-3-phenyl-4-pyridazinyl) S-octyl ester [ACD/Index Name]
JQH131LU0A
O-(6-Chlor-3-phenyl-4-pyridazinyl)-S-octylcarbonothioat [German] [ACD/IUPAC Name]
O-(6-Chlor-3-phenyl-4-pyridazinyl)-S-octylthiocarbonat
O-(6-Chlor-3-phenylpyridazin-4-yl)-S-octylthiocarbonat
O-(6-Chloro-3-phenyl-4-pyridazinyl) S-octyl carbonothioate [ACD/IUPAC Name]
O-(6-Chloro-3-phenylpyridazin-4-yl) S-octyl carbonothioate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45312_RIEDEL [DBID]
BRN 0759528 [DBID]
Caswell No. 716A [DBID]
CL 11344 [DBID]
EPA Pesticide Chemical Code 128834 [DBID]
PS2081_SUPELCO [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 544.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 283.3±32.9 °C
Index of Refraction: 1.561
Molar Refractivity: 103.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.84
ACD/LogD (pH 5.5): 6.76
ACD/BCF (pH 5.5): 80628.55
ACD/KOC (pH 5.5): 113147.42
ACD/LogD (pH 7.4): 6.76
ACD/BCF (pH 7.4): 80628.55
ACD/KOC (pH 7.4): 113147.42
Polar Surface Area: 77 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 320.3±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-008  (Modified Grain method)
    MP  (exp database):  27 deg C
    BP  (exp database):  220 @ 0.1 mm Hg deg C
    VP  (exp database):  9.75E-10 mm Hg at 20 deg C
    Subcooled liquid VP: 1.02E-009 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.05241
       log Kow used: 5.73 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.5 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029243 mg/L
    Wat Sol (Exper. database match) =  1.50
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.24E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.608E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -7.878  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  13.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6213
   Biowin2 (Non-Linear Model)     :   0.3220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4756  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0133
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1360
 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):  1.36E-007 Pa (1.02E-009 mm Hg)
  Log Koa (Koawin est  ): 13.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.1 
       Octanol/air (Koa) model:  9.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7065 E-12 cm3/molecule-sec
      Half-Life =     0.640 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.847E+004
      Log Koc:  4.947 

 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 = 2.715 (BCF = 518.7)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.518E+006  hours   (1.466E+005 days)
    Half-Life from Model Lake : 3.837E+007  hours   (1.599E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.00292         15.4         1000       
   Water     4.32            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  41.9            8.1e+003     0          
     Persistence Time: 3.04e+003 hr




                    

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