ChemSpider 2D Image | 2-[(3-Chloro-2-quinoxalinyl)amino]-4,5-dimethyl-3-thiophenecarbonitrile | C15H11ClN4S

2-[(3-Chloro-2-quinoxalinyl)amino]-4,5-dimethyl-3-thiophenecarbonitrile

  • Molecular FormulaC15H11ClN4S
  • Average mass314.793 Da
  • Monoisotopic mass314.039307 Da
  • ChemSpider ID811705

More details:

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

2-[(3-Chlor-2-chinoxalinyl)amino]-4,5-dimethyl-3-thiophencarbonitril [German] [ACD/IUPAC Name]
2-[(3-Chloro-2-quinoxalinyl)amino]-4,5-dimethyl-3-thiophenecarbonitrile [ACD/IUPAC Name]
2-[(3-Chloro-2-quinoxalinyl)amino]-4,5-diméthyl-3-thiophènecarbonitrile [French] [ACD/IUPAC Name]
2-[(3-chloroquinoxalin-2-yl)amino]-4,5-dimethylthiophene-3-carbonitrile
3-Thiophenecarbonitrile, 2-[(3-chloro-2-quinoxalinyl)amino]-4,5-dimethyl- [ACD/Index Name]
2-(3-Chloro-quinoxalin-2-ylamino)-4,5-dimethyl-thiophene-3-carbonitrile
488128-65-0 [RN]

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

ZINC00523400 [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: 451.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 226.9±28.7 °C
Index of Refraction: 1.700
Molar Refractivity: 85.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1863.71
ACD/KOC (pH 5.5): 7630.16
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1863.71
ACD/KOC (pH 7.4): 7630.17
Polar Surface Area: 90 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 75.1±5.0 dyne/cm
Molar Volume: 220.1±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-009  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  0.9036
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7185 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -9.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5979
   Biowin2 (Non-Linear Model)     :   0.6021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9299  (months      )
   Biowin4 (Primary Survey Model) :   2.9176  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1884
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9693
 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):  2.27E-005 Pa (1.7E-007 mm Hg)
  Log Koa (Koawin est  ): 13.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  9.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.827 
       Mackay model           :  0.914 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.3302 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3370
      Log Koc:  3.528 

 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 = 2.709 (BCF = 512.2)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.258E+007  hours   (2.607E+006 days)
    Half-Life from Model Lake : 6.827E+008  hours   (2.844E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.00057         1.22         1000       
   Water     7.9             1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  6.62            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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