ChemSpider 2D Image | 2498M8N65F | C14H12ClF3N2O

2498M8N65F

  • Molecular FormulaC14H12ClF3N2O
  • Average mass316.706 Da
  • Monoisotopic mass316.059021 Da
  • ChemSpider ID4484940

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-6-Chlor-4-[(E)-2-cyclopropylvinyl]-4-(trifluormethyl)-3,4-dihydro-2(1H)-chinazolinon [German] [ACD/IUPAC Name]
(4S)-6-CHLORO-4-((E)-2-CYCLOPROPYLVINYL)-4-(TRIFLUOROMETHYL)-3,4-DIHYDROQUINAZOLIN-2(1H)-ONE
(4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1H)-one
(4S)-6-Chloro-4-[(E)-2-cyclopropylvinyl]-4-(trifluoromethyl)-3,4-dihydro-2(1H)-quinazolinone [ACD/IUPAC Name]
(4S)-6-Chloro-4-[(E)-2-cyclopropylvinyl]-4-(trifluorométhyl)-3,4-dihydro-2(1H)-quinazolinone [French] [ACD/IUPAC Name]
2(1H)-Quinazolinone, 6-chloro-4-[(E)-2-cyclopropylethenyl]-3,4-dihydro-4-(trifluoromethyl)-, (4S)- [ACD/Index Name]
214287-99-7 [RN]
2498M8N65F
(4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
(4S)-6-chloro-4-[(E)-2-cyclopropylvinyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
More...

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

DPC-083 [DBID]
AI-183 [DBID]
AIDS081735 [DBID]
AIDS-081735 [DBID]
BMS-561390 [DBID]
Dpc 083 [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: 357.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 170.1±27.9 °C
Index of Refraction: 1.651
Molar Refractivity: 74.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 785.84
ACD/KOC (pH 5.5): 4112.18
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 782.56
ACD/KOC (pH 7.4): 4095.04
Polar Surface Area: 41 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 205.1±3.0 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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-007  (Modified Grain method)
    Subcooled liquid VP: 1.48E-005 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):  3.242
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.193 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.622E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -6.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2190
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6010  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8623  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0264
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0810
 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):  0.00197 Pa (1.48E-005 mm Hg)
  Log Koa (Koawin est  ): 10.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00152 
       Octanol/air (Koa) model:  0.00469 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0521 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.273 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.0280 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 140.6280 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.965 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.913 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.859580 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.428330 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.333 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    19.256 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0802 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.853E+004
      Log Koc:  4.455 

 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 = 2.438 (BCF = 274)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.766E+004  hours   (2819 days)
    Half-Life from Model Lake : 7.383E+005  hours   (3.076E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.0111          1.82         1000       
   Water     5.42            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  2.87            3.89e+004    0          
     Persistence Time: 5.53e+003 hr

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