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Search term: MF = 'C_{20}H_{17}F_{3}N_{6}O_{2}'
ChemSpider 2D Image | 3,3-Dimethyl-4-({5-[3-(trifluoromethyl)phenyl]-2H-tetrazol-2-yl}acetyl)-3,4-dihydro-2(1H)-quinoxalinone | C20H17F3N6O2

3,3-Dimethyl-4-({5-[3-(trifluoromethyl)phenyl]-2H-tetrazol-2-yl}acetyl)-3,4-dihydro-2(1H)-quinoxalinone

  • Molecular FormulaC20H17F3N6O2
  • Average mass430.383 Da
  • Monoisotopic mass430.136505 Da
  • ChemSpider ID1891204

More details:

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

2(1H)-Quinoxalinone, 3,4-dihydro-3,3-dimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2H-tetrazol-2-yl]acetyl]- [ACD/Index Name]
3,3-Dimethyl-4-({5-[3-(trifluormethyl)phenyl]-2H-tetrazol-2-yl}acetyl)-3,4-dihydro-2(1H)-chinoxalinon [German] [ACD/IUPAC Name]
3,3-Dimethyl-4-({5-[3-(trifluoromethyl)phenyl]-2H-tetrazol-2-yl}acetyl)-3,4-dihydro-2(1H)-quinoxalinone [ACD/IUPAC Name]
3,3-Diméthyl-4-(2-{5-[3-(trifluorométhyl)phényl]-2H-tétrazol-2-yl}acétyl)-3,4-dihydro-2(1H)-quinoxalinone [French] [ACD/IUPAC Name]

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: 1.649
Molar Refractivity: 106.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.66
ACD/KOC (pH 5.5): 510.97
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.67
ACD/KOC (pH 7.4): 511.01
Polar Surface Area: 93 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 292.9±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-013  (Modified Grain method)
    Subcooled liquid VP: 5.56E-011 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):  59.65
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.878 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.367E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -10.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2586
   Biowin2 (Non-Linear Model)     :   0.0060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4146  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2098  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0793
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5305
 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):  7.41E-009 Pa (5.56E-011 mm Hg)
  Log Koa (Koawin est  ): 12.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  405 
       Octanol/air (Koa) model:  1.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9429 E-12 cm3/molecule-sec
      Half-Life =     1.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.352 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    :  7.025E+005
      Log Koc:  5.847 

 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 = 0.671 (BCF = 4.692)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.832E+009  hours   (1.597E+008 days)
    Half-Life from Model Lake :  4.18E+010  hours   (1.742E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.0418          28.7         1000       
   Water     30              4.32e+003    1000       
   Soil      69.9            8.64e+003    1000       
   Sediment  0.0962          3.89e+004    0          
     Persistence Time: 2.39e+003 hr

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