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Search term: XJDJBMLMMBPNGL-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 4-(Trifluoromethyl)-6,7,8,9-tetrahydro-2H-pyrano[3,2-g]quinolin-2-one | C13H10F3NO2

4-(Trifluoromethyl)-6,7,8,9-tetrahydro-2H-pyrano[3,2-g]quinolin-2-one

  • Molecular FormulaC13H10F3NO2
  • Average mass269.219 Da
  • Monoisotopic mass269.066376 Da
  • ChemSpider ID91070

More details:






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

2H-Pyrano(3,2-g)quinolin-2-one, 6,7,8,9-tetrahydro-4-(trifluoromethyl)-
2H-Pyrano[3,2-g]quinolin-2-one, 6,7,8,9-tetrahydro-4-(trifluoromethyl)- [ACD/Index Name]
4-(Trifluormethyl)-6,7,8,9-tetrahydro-2H-pyrano[3,2-g]chinolin-2-on [German] [ACD/IUPAC Name]
4-(Trifluorométhyl)-6,7,8,9-tétrahydro-2H-pyrano[3,2-g]quinoléin-2-one [French] [ACD/IUPAC Name]
4-(Trifluoromethyl)-6,7,8,9-tetrahydro-2H-pyrano[3,2-g]quinolin-2-one [ACD/IUPAC Name]
2H-PYRANO[3,2-G]QUINOLIN-2-ONE,6,7,8,9-TETRAHYDRO-4-(TRIFLUOROMETHYL)-
4-(TRIFLUOROMETHYL)-2H,6H,7H,8H,9H-CHROMENO[7,6-B]PYRIDIN-2-ONE
4-(trifluoromethyl)-6,7,8,9-tetrahydropyrano[3,2-g]quinolin-2-one
4-(TRIFLUOROMETHYL)-6H,7H,8H,9H-CHROMENO[7,6-B]PYRIDIN-2-ONE
4-Trifluoromethyl-5,6,7,8-tetrahydro-1-oxa-8-aza-anthracen-2-one
More...

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

AIDS129827 [DBID]
AIDS-129827 [DBID]
NCI60_003396 [DBID]
NSC 369289 [DBID]
NSC369289 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 354.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 168.2±27.9 °C
Index of Refraction: 1.542
Molar Refractivity: 60.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 156.46
ACD/KOC (pH 5.5): 1267.90
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 168.51
ACD/KOC (pH 7.4): 1365.57
Polar Surface Area: 38 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 191.0±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-006  (Modified Grain method)
    Subcooled liquid VP: 3.93E-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):  47.51
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.254 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.192E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -5.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0941
   Biowin2 (Non-Linear Model)     :   0.0233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0217  (months      )
   Biowin4 (Primary Survey Model) :   3.2370  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1558
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1039
 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):  0.00524 Pa (3.93E-005 mm Hg)
  Log Koa (Koawin est  ): 8.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000573 
       Octanol/air (Koa) model:  0.00015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0203 
       Mackay model           :  0.0438 
       Octanol/air (Koa) model:  0.0118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.7531 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.480 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.032 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1484
      Log Koc:  3.171 

 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 = 1.635 (BCF = 43.12)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.234E+004  hours   (931 days)
    Half-Life from Model Lake : 2.439E+005  hours   (1.016E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.0556          2.41         1000       
   Water     14.8            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.397           1.3e+004     0          
     Persistence Time: 1.7e+003 hr




                    

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