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Search term: PGYWCUJAQWVANJ-XSFVSMFZBC
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Inherent Properties, Identifiers and References
ChemSpider ID: 7858425
Empirical Formula: C18H18ClNO2S2
Molecular Weight: 379.924
Nominal Mass: 379 Da
Average Mass: 379.924 Da
Monoisotopic Mass: 379.046747 Da
Systematic Name: [(6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-yli​dene)amino] 4-chlorobenzoate
SMILES: Clc1ccc(cc1)C(=O)O\N=C3\c2c(csc2SC)CC(C3)(C)C
InChI: InChI=1/C18H18ClNO2S2/c1-18(2)8-12-10-24-17(23-3)15(12)14(9-18)20​-22-16(21)11-4-6-13(19)7-5-11/h4-7,10H,8-9H2,1-3H3/b20-14+
InChIKey: PGYWCUJAQWVANJ-XSFVSMFZBC
Std. InChI: InChI=1S/C18H18ClNO2S2/c1-18(2)8-12-10-24-17(23-3)15(12)14(9-18)2​0-22-16(21)11-4-6-13(19)7-5-11/h4-7,10H,8-9H2,1-3H3/b20-14+
Std. InChIKey: PGYWCUJAQWVANJ-XSFVSMFZSA-N
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(Details...) ACD/Labs Predicted Properties
ACD/LogP: 6.19 # of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): 6.19 ACD/LogD (pH 7.4): 6.19
ACD/BCF (pH 5.5): 29937.82 ACD/BCF (pH 7.4): 29937.82
ACD/KOC (pH 5.5): 55675.38 ACD/KOC (pH 7.4): 55675.38
#H bond acceptors: 3 #H bond donors: 0
#Freely Rotating Bonds: 4 Polar Surface Area: 92.2 Å2
Index of Refraction: 1.641 Molar Refractivity: 103.34 cm3
Molar Volume: 286.3 cm3 Polarizability: 40.97 10-24cm3
Surface Tension: 46.9 dyne/cm Density: 1.32 g/cm3
Flash Point: 257.8 °C Enthalpy of Vaporization: 77.17 kJ/mol
Boiling Point: 502.6 °C at 760 mmHg Vapour Pressure: 3.12E-10 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-009  (Modified Grain method)
    Subcooled liquid VP: 2.94E-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):  0.008339
       log Kow used: 6.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.027E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.66  (KowWin est)
  Log Kaw used:  -5.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2550
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8660  (months      )
   Biowin4 (Primary Survey Model) :   2.9123  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3380
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8581
 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):  3.92E-005 Pa (2.94E-007 mm Hg)
  Log Koa (Koawin est  ): 12.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0765 
       Octanol/air (Koa) model:  0.336 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.734 
       Mackay model           :  0.86 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6551 E-12 cm3/molecule-sec
      Half-Life =     0.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.797 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.029E+005
      Log Koc:  5.481 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.561E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.226  days   
  Kb Half-Life at pH 7:     122.259  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.429 (BCF = 2.687e+004)
       log Kow used: 6.66 (estimated)

 Volatilization from Water:
    Henry LC:  8.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.397E+004  hours   (582.1 days)
    Half-Life from Model Lake : 1.526E+005  hours   (6357 days)

 Removal In Wastewater Treatment:
    Total removal:              93.62  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.84  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       0.0673          11.3         1000       
   Water     1.67            1.44e+003    1000       
   Soil      36              2.88e+003    1000       
   Sediment  62.2            1.3e+004     0          
     Persistence Time: 4.88e+003 hr