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ChemSpider 2D Image | [3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-thiomorpholinecarbodithioate | C14H14ClN3OS3

[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-thiomorpholinecarbodithioate

  • Molecular FormulaC14H14ClN3OS3
  • Average mass371.928 Da
  • Monoisotopic mass370.998749 Da
  • ChemSpider ID301164

More details:

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

[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-thiomorpholinecarbodithioate [ACD/IUPAC Name]
[3-(4-Chlorphenyl)-1,2,4-oxadiazol-5-yl]methyl-4-thiomorpholincarbodithioat [German] [ACD/IUPAC Name]
4-Thiomorpholinecarbodithioate de [3-(4-chlorophényl)-1,2,4-oxadiazol-5-yl]méthyle [French] [ACD/IUPAC Name]
4-Thiomorpholinecarbodithioic acid, [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl ester [ACD/Index Name]
[3-(4-CHLOROPHENYL)-1,2,4-OXADIAZOL-5-YL]METHYL THIOMORPHOLINE-4-CARBODITHIOATE

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

NSC367470 [DBID]
ZINC01048923 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 535.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 277.9±32.9 °C
Index of Refraction: 1.679
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 384.60
ACD/KOC (pH 5.5): 2465.78
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 384.60
ACD/KOC (pH 7.4): 2465.80
Polar Surface Area: 125 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 71.4±3.0 dyne/cm
Molar Volume: 257.3±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-010  (Modified Grain method)
    Subcooled liquid VP: 4.8E-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):  95.73
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1424.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.806E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -9.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4676
   Biowin2 (Non-Linear Model)     :   0.0363
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1240  (months      )
   Biowin4 (Primary Survey Model) :   3.3394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3755
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4353
 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):  6.4E-006 Pa (4.8E-008 mm Hg)
  Log Koa (Koawin est  ): 12.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.469 
       Octanol/air (Koa) model:  0.581 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.9638 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.061 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.023E+004
      Log Koc:  4.010 

 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 = 1.722 (BCF = 52.68)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.734E+007  hours   (3.222E+006 days)
    Half-Life from Model Lake : 8.437E+008  hours   (3.515E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.00185         2.12         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.368           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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