ChemSpider 2D Image | 4-[({4-Allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]-3,4-dihydro-2(1H)-quinoxalinone | C22H20ClN5O3S

4-[({4-Allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]-3,4-dihydro-2(1H)-quinoxalinone

  • Molecular FormulaC22H20ClN5O3S
  • Average mass469.944 Da
  • Monoisotopic mass469.097534 Da
  • ChemSpider ID1579925

More details:

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

2(1H)-Quinoxalinone, 4-[2-[[5-[(4-chlorophenoxy)methyl]-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]acetyl]-3,4-dihydro- [ACD/Index Name]
4-[({4-Allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]-3,4-dihydro-2(1H)-quinoxalinone [ACD/IUPAC Name]
4-[({4-Allyl-5-[(4-chlorphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]-3,4-dihydro-2(1H)-chinoxalinon [German] [ACD/IUPAC Name]
4-[2-({4-Allyl-5-[(4-chlorophénoxy)méthyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acétyl]-3,4-dihydro-2(1H)-quinoxalinone [French] [ACD/IUPAC Name]

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

MLS000056984 [DBID]
SMR000064155 [DBID]
ZINC02644665 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.684
Molar Refractivity: 126.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 153.28
ACD/KOC (pH 5.5): 1276.34
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 153.29
ACD/KOC (pH 7.4): 1276.43
Polar Surface Area: 115 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 57.2±7.0 dyne/cm
Molar Volume: 332.1±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-016  (Modified Grain method)
    Subcooled liquid VP: 6.63E-013 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):  4.486
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.863E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -14.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8936
   Biowin2 (Non-Linear Model)     :   0.8755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7875  (months      )
   Biowin4 (Primary Survey Model) :   3.4924  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0841
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5833
 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):  8.84E-011 Pa (6.63E-013 mm Hg)
  Log Koa (Koawin est  ): 17.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39E+004 
       Octanol/air (Koa) model:  4.15E+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 =  54.1412 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.371 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  5.281E+005
      Log Koc:  5.723 

 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 = 1.459 (BCF = 28.8)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  9.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.392E+013  hours   (5.799E+011 days)
    Half-Life from Model Lake : 1.518E+014  hours   (6.326E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.0014          3.93         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.189           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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