ChemSpider 2D Image | 3-[(2Z)-3-Chloro-2-buten-1-yl]-2-methyl-4(1H)-quinolinethione | C14H14ClNS

3-[(2Z)-3-Chloro-2-buten-1-yl]-2-methyl-4(1H)-quinolinethione

  • Molecular FormulaC14H14ClNS
  • Average mass263.786 Da
  • Monoisotopic mass263.053558 Da
  • ChemSpider ID691111

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[(2Z)-3-Chlor-2-buten-1-yl]-2-methyl-4(1H)-chinolinthion [German] [ACD/IUPAC Name]
3-[(2Z)-3-Chloro-2-butén-1-yl]-2-méthyl-4(1H)-quinoléinethione [French] [ACD/IUPAC Name]
3-[(2Z)-3-Chloro-2-buten-1-yl]-2-methyl-4(1H)-quinolinethione [ACD/IUPAC Name]
4(1H)-Quinolinethione, 3-[(2Z)-3-chloro-2-buten-1-yl]-2-methyl- [ACD/Index Name]
3-(3-Chlorobut-2-en-1-yl)-2-methylquinoline-4-thiol
3-(3-Chloro-but-2-enyl)-2-methyl-quinoline-4-thiol
3-[(2Z)-3-CHLOROBUT-2-EN-1-YL]-2-METHYLQUINOLINE-4-THIOL
4-QUINOLINETHIOL, 3-(3-CHLORO-2-BUTENYL)-2-METHYL-
61640-13-9 [RN]

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

BAS 00733388 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 369.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 177.0±30.7 °C
Index of Refraction: 1.638
Molar Refractivity: 76.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 860.06
ACD/KOC (pH 5.5): 4386.69
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 860.07
ACD/KOC (pH 7.4): 4386.73
Polar Surface Area: 44 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 212.9±5.0 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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-007  (Modified Grain method)
    Subcooled liquid VP: 5.75E-006 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):  4.311
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.83 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.79E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.464E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -3.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2768
   Biowin2 (Non-Linear Model)     :   0.0110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3081  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2582  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1399
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0448
 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):  0.000767 Pa (5.75E-006 mm Hg)
  Log Koa (Koawin est  ): 7.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00391 
       Octanol/air (Koa) model:  1.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.124 
       Mackay model           :  0.238 
       Octanol/air (Koa) model:  0.000956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.6302 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.939 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.451056 E-17 cm3/molecule-sec
      Half-Life =     0.136 Days (at 7E11 mol/cm3)
      Half-Life =      3.255 Hrs
   Fraction sorbed to airborne particulates (phi): 0.181 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  841.1
      Log Koc:  2.925 

 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 = 2.602 (BCF = 400)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  9.79E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      98.79  hours   (4.116 days)
    Half-Life from Model Lake :       1214  hours   (50.58 days)

 Removal In Wastewater Treatment:
    Total removal:              44.94  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    44.21  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0522          1.19         1000       
   Water     15.6            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  7.21            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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