ChemSpider 2D Image | 2-Chloro-3-((4-methoxyphenyl)thio)quinoxaline | C15H11ClN2OS

2-Chloro-3-((4-methoxyphenyl)thio)quinoxaline

  • Molecular FormulaC15H11ClN2OS
  • Average mass302.779 Da
  • Monoisotopic mass302.028076 Da
  • ChemSpider ID2057998

More details:

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

2-Chlor-3-[(4-methoxyphenyl)sulfanyl]chinoxalin [German] [ACD/IUPAC Name]
2-Chloro-3-((4-methoxyphenyl)thio)quinoxaline
2-Chloro-3-[(4-methoxyphenyl)sulfanyl]quinoxaline [ACD/IUPAC Name]
2-Chloro-3-[(4-méthoxyphényl)sulfanyl]quinoxaline [French] [ACD/IUPAC Name]
87378-88-9 [RN]
Quinoxaline, 2-chloro-3-[(4-methoxyphenyl)thio]- [ACD/Index Name]
1-(3-chloroquinoxalin-2-ylthio)-4-methoxybenzene
2-Chloro-3-(4-methoxy-phenylsulfanyl)-quinoxaline
2-Chloro-3-[(4-methoxyphenyl)sulfanyl]quinoxaline; 4-[(3-Chloroquinoxalin-2-yl)sulfanyl]anisole
2-Chloro-3-[(4-methoxyphenyl)sulphanyl]quinoxaline, 4-[(3-Chloroquinoxalin-2-yl)sulphanyl]anisole
More...

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

ZINC00160087 [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: 435.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 217.2±28.7 °C
Index of Refraction: 1.699
Molar Refractivity: 83.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2507.62
ACD/KOC (pH 5.5): 9436.00
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2507.62
ACD/KOC (pH 7.4): 9436.00
Polar Surface Area: 60 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 67.3±5.0 dyne/cm
Molar Volume: 217.0±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-008  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  3.452
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9449 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.274E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -5.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5529
   Biowin2 (Non-Linear Model)     :   0.2577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2653  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0789
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2312
 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):  0.000229 Pa (1.72E-006 mm Hg)
  Log Koa (Koawin est  ): 9.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0131 
       Octanol/air (Koa) model:  0.000463 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.321 
       Mackay model           :  0.511 
       Octanol/air (Koa) model:  0.0358 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8401 E-12 cm3/molecule-sec
      Half-Life =     0.675 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.103 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.416 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.6E+004
      Log Koc:  4.204 

 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 = 2.487 (BCF = 307)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5693  hours   (237.2 days)
    Half-Life from Model Lake : 6.225E+004  hours   (2594 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.34            16.2         1000       
   Water     14.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  4.69            8.1e+003     0          
     Persistence Time: 1.34e+003 hr

Click to predict properties on the Chemicalize site


Advertisement