ChemSpider 2D Image | 4-{[(4-Amino-5-cyclohexyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-3,3-dimethyl-3,4-dihydro-2(1H)-quinoxalinone | C20H26N6O2S

4-{[(4-Amino-5-cyclohexyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-3,3-dimethyl-3,4-dihydro-2(1H)-quinoxalinone

  • Molecular FormulaC20H26N6O2S
  • Average mass414.524 Da
  • Monoisotopic mass414.183807 Da
  • ChemSpider ID4036727

More details:

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

2(1H)-Quinoxalinone, 4-[2-[(4-amino-5-cyclohexyl-4H-1,2,4-triazol-3-yl)thio]acetyl]-3,4-dihydro-3,3-dimethyl- [ACD/Index Name]
4-{[(4-Amino-5-cyclohexyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-3,3-dimethyl-3,4-dihydro-2(1H)-chinoxalinon [German] [ACD/IUPAC Name]
4-{[(4-Amino-5-cyclohexyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-3,3-dimethyl-3,4-dihydro-2(1H)-quinoxalinone [ACD/IUPAC Name]
4-{2-[(4-Amino-5-cyclohexyl-4H-1,2,4-triazol-3-yl)sulfanyl]acétyl}-3,3-diméthyl-3,4-dihydro-2(1H)-quinoxalinone [French] [ACD/IUPAC Name]

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

ZINC06647327 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.724
Molar Refractivity: 113.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.39
ACD/KOC (pH 5.5): 279.67
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.39
ACD/KOC (pH 7.4): 279.82
Polar Surface Area: 131 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 62.5±7.0 dyne/cm
Molar Volume: 285.5±7.0 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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-015  (Modified Grain method)
    Subcooled liquid VP: 3.99E-012 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):  79.81
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.930E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -15.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8412
   Biowin2 (Non-Linear Model)     :   0.7956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8877  (months      )
   Biowin4 (Primary Survey Model) :   3.4386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0282
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8302
 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):  5.32E-010 Pa (3.99E-012 mm Hg)
  Log Koa (Koawin est  ): 17.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64E+003 
       Octanol/air (Koa) model:  7.64E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1203 E-12 cm3/molecule-sec
      Half-Life =     0.463 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.064E+005
      Log Koc:  5.486 

 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 = 0.647 (BCF = 4.434)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.697E+014  hours   (1.124E+013 days)
    Half-Life from Model Lake : 2.942E+015  hours   (1.226E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       1.63e-005       11.1         1000       
   Water     28.9            1.44e+003    1000       
   Soil      71              2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.67e+003 hr

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