ChemSpider 2D Image | 1,2,3,3-Tetramethyl-5-(trifluoromethyl)-1,2,3,8-tetrahydro-7H-pyrrolo[3,2-g]quinolin-7-one | C16H17F3N2O

1,2,3,3-Tetramethyl-5-(trifluoromethyl)-1,2,3,8-tetrahydro-7H-pyrrolo[3,2-g]quinolin-7-one

  • Molecular FormulaC16H17F3N2O
  • Average mass310.314 Da
  • Monoisotopic mass310.129303 Da
  • ChemSpider ID286245

More details:

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

1,2,3,3-Tetramethyl-5-(trifluormethyl)-1,2,3,8-tetrahydro-7H-pyrrolo[3,2-g]chinolin-7-on [German] [ACD/IUPAC Name]
1,2,3,3-Tétraméthyl-5-(trifluorométhyl)-1,2,3,8-tétrahydro-7H-pyrrolo[3,2-g]quinoléin-7-one [French] [ACD/IUPAC Name]
1,2,3,3-Tetramethyl-5-(trifluoromethyl)-1,2,3,8-tetrahydro-7H-pyrrolo[3,2-g]quinolin-7-one [ACD/IUPAC Name]
7H-Pyrrolo[3,2-g]quinolin-7-one, 1,2,3,8-tetrahydro-1,2,3,3-tetramethyl-5-(trifluoromethyl)- [ACD/Index Name]
1,2,3,3-TETRAMETHYL-5-(TRIFLUOROMETHYL)-1H,2H,3H,7H,8H-PYRROLO[3,2-G]QUINOLIN-7-ONE
1,2,3,3-TETRAMETHYL-5-(TRIFLUOROMETHYL)-2H,8H-PYRROLO[3,2-G]QUINOLIN-7-ONE
58721-75-8 [RN]
7H-PYRROLO[3,2-G]QUINOLIN-7-ONE,1,2,3,8-TETRAHYDRO-1,2,3,3-TETRAMETHYL-5-(TRIFLUOROMETHYL)-

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

NSC282112 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 396.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 193.3±27.9 °C
Index of Refraction: 1.517
Molar Refractivity: 76.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 182.89
ACD/KOC (pH 5.5): 907.23
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 900.21
ACD/KOC (pH 7.4): 4465.62
Polar Surface Area: 32 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 251.7±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-007  (Modified Grain method)
    Subcooled liquid VP: 5.91E-006 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):  71.98
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  582.13 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.100E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -8.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0997
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4793  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8896  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0169
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6403
 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):  0.000788 Pa (5.91E-006 mm Hg)
  Log Koa (Koawin est  ): 10.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00381 
       Octanol/air (Koa) model:  0.0111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.121 
       Mackay model           :  0.233 
       Octanol/air (Koa) model:  0.471 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.7354 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.779 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.160000 E-17 cm3/molecule-sec
      Half-Life =     0.988 Days (at 7E11 mol/cm3)
      Half-Life =     23.710 Hrs
   Fraction sorbed to airborne particulates (phi): 0.177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.703E+004
      Log Koc:  4.432 

 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 = 1.258 (BCF = 18.11)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.515E+006  hours   (2.298E+005 days)
    Half-Life from Model Lake : 6.017E+007  hours   (2.507E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.000603        1.46         1000       
   Water     11.7            4.32e+003    1000       
   Soil      88.2            8.64e+003    1000       
   Sediment  0.115           3.89e+004    0          
     Persistence Time: 4.77e+003 hr

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