ChemSpider 2D Image | BW 755C | C10H10F3N3

BW 755C

  • Molecular FormulaC10H10F3N3
  • Average mass229.202 Da
  • Monoisotopic mass229.082687 Da
  • ChemSpider ID43487

More details:

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

1-[3-(Trifluormethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-amin [German] [ACD/IUPAC Name]
1-[3-(Trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-amine [ACD/IUPAC Name]
1-[3-(Trifluorométhyl)phényl]-4,5-dihydro-1H-pyrazol-3-amine [French] [ACD/IUPAC Name]
1H-Pyrazol-3-amine, 4,5-dihydro-1-(3-(trifluoromethyl)phenyl)-
1H-Pyrazol-3-amine, 4,5-dihydro-1-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
266-051-8 [EINECS]
3-AMINO-1-(3-(TRIFLUOROMETHYL)PHENYL)-2-PYRAZOLINE
4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine
4,5-dihydro-1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-amine
66000-40-6 [RN]
More...

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

6V6JF56BXO [DBID]
UNII:6V6JF56BXO [DBID]
ZINC01845036 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 308.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 140.4±30.7 °C
Index of Refraction: 1.559
Molar Refractivity: 52.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.69
ACD/KOC (pH 5.5): 325.07
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.72
ACD/KOC (pH 7.4): 325.50
Polar Surface Area: 42 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 39.0±7.0 dyne/cm
Molar Volume: 163.0±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) =  2.58
    Log Kow (Exper. database match) =  2.56
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000722  (Modified Grain method)
    Subcooled liquid VP: 0.00368 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):  200.2
       log Kow used: 2.56 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1540.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.088E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (exp database)
  Log Kaw used:  -5.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1180
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1797  (months      )
   Biowin4 (Primary Survey Model) :   3.2426  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1547
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2143
 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):  0.491 Pa (0.00368 mm Hg)
  Log Koa (Koawin est  ): 8.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E-006 
       Octanol/air (Koa) model:  3.99E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000221 
       Mackay model           :  0.000489 
       Octanol/air (Koa) model:  0.00318 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6211 E-12 cm3/molecule-sec
      Half-Life =     1.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.341 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3694
      Log Koc:  3.568 

 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 = 1.271 (BCF = 18.67)
       log Kow used: 2.56 (expkow database)

 Volatilization from Water:
    Henry LC:  5.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.624E+004  hours   (676.5 days)
    Half-Life from Model Lake : 1.772E+005  hours   (7385 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.212           26.7         1000       
   Water     15.9            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 1.95e+003 hr

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