ChemSpider 2D Image | RO-14-0518 | C12H7F6NO

RO-14-0518

  • Molecular FormulaC12H7F6NO
  • Average mass295.181 Da
  • Monoisotopic mass295.043182 Da
  • ChemSpider ID2342683

More details:

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

(2,8-Bis(trifluoromethyl)quinolin-4-yl)methanol
[2,8-Bis(trifluormethyl)-4-chinolinyl]methanol [German] [ACD/IUPAC Name]
[2,8-Bis(trifluorométhyl)-4-quinoléinyl]méthanol [French] [ACD/IUPAC Name]
[2,8-Bis(trifluoromethyl)-4-quinolinyl]methanol [ACD/IUPAC Name]
4-Quinolinemethanol, 2,8-bis(trifluoromethyl)- [ACD/Index Name]
73241-14-2 [RN]
RO-14-0518
[2,8-bis(trifluoromethyl)quinolin-4-yl]methanol
2,8-bis(trifluoromethyl)-4-hydroxymethylquinoline
2,8-BIS(TRIFLUOROMETHYL)-4-QUINOLINEMETHANOL
More...

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

982JUO87NM [DBID]
UNII:982JUO87NM [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 316.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 145.2±26.5 °C
Index of Refraction: 1.505
Molar Refractivity: 58.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 79.72
ACD/KOC (pH 5.5): 799.39
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 79.72
ACD/KOC (pH 7.4): 799.39
Polar Surface Area: 33 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 197.6±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12E-006  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  26.67
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.063 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.456E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -7.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2751
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6809  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0025  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0765
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5798
 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):  0.004 Pa (3E-005 mm Hg)
  Log Koa (Koawin est  ): 10.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00075 
       Octanol/air (Koa) model:  0.00404 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0264 
       Mackay model           :  0.0566 
       Octanol/air (Koa) model:  0.244 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0229 E-12 cm3/molecule-sec
      Half-Life =     2.659 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0415 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9230
      Log Koc:  3.965 

 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 = 1.076 (BCF = 11.92)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.79E+005  hours   (1.996E+004 days)
    Half-Life from Model Lake : 5.226E+006  hours   (2.177E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.00422         63.8         1000       
   Water     6.03            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.251           3.89e+004    0          
     Persistence Time: 6.84e+003 hr

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