ChemSpider 2D Image | 2,5-Dimethyl-1-[4-(trifluoromethyl)phenyl]-1H-pyrrole | C13H12F3N

2,5-Dimethyl-1-[4-(trifluoromethyl)phenyl]-1H-pyrrole

  • Molecular FormulaC13H12F3N
  • Average mass239.236 Da
  • Monoisotopic mass239.092178 Da
  • ChemSpider ID2018770

More details:

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

1H-Pyrrole, 2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
2,5-Dimethyl-1-[4-(trifluormethyl)phenyl]-1H-pyrrol [German] [ACD/IUPAC Name]
2,5-Dimethyl-1-[4-(trifluoromethyl)phenyl]-1H-pyrrole [ACD/IUPAC Name]
2,5-Diméthyl-1-[4-(trifluorométhyl)phényl]-1H-pyrrole [French] [ACD/IUPAC Name]
570-05-8 [RN]
[570-05-8] [RN]
2,5-Dimethyl-1-(4-(trifluoromethyl)phenyl)-1H-pyrrole
2,5-dimethyl-1-(4-trifluoromethyl-phenyl)-pyrrole
2,5-Dimethyl-1-[4-(trifluoromethyl)-phenyl]-1H-pyrrole
2,5-DIMETHYL-1-[4-(TRIFLUOROMETHYL)PHENYL]PYRROLE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_007462 [DBID]
ZINC00106625 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 282.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 124.4±27.3 °C
Index of Refraction: 1.499
Molar Refractivity: 61.1±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1668.40
ACD/KOC (pH 5.5): 7048.88
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1668.40
ACD/KOC (pH 7.4): 7048.88
Polar Surface Area: 5 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 28.6±7.0 dyne/cm
Molar Volume: 208.0±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00149  (Modified Grain method)
    Subcooled liquid VP: 0.00397 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):  2.624
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.787E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -4.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2226
   Biowin2 (Non-Linear Model)     :   0.0074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0078  (months      )
   Biowin4 (Primary Survey Model) :   3.0911  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1848
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4800
 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):  0.529 Pa (0.00397 mm Hg)
  Log Koa (Koawin est  ): 9.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67E-006 
       Octanol/air (Koa) model:  0.000863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000205 
       Mackay model           :  0.000453 
       Octanol/air (Koa) model:  0.0646 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000329 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.611E+004
      Log Koc:  4.820 

 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 = 2.919 (BCF = 830.4)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2596  hours   (108.2 days)
    Half-Life from Model Lake : 2.845E+004  hours   (1186 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.38  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0309          1.28         1000       
   Water     10.8            1.44e+003    1000       
   Soil      72.2            2.88e+003    1000       
   Sediment  16.9            1.3e+004     0          
     Persistence Time: 1.94e+003 hr

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