ChemSpider 2D Image | 4-Phenyl-N-(2-thienylmethyl)-6-(trifluoromethyl)-2-pyrimidinamine | C16H12F3N3S

4-Phenyl-N-(2-thienylmethyl)-6-(trifluoromethyl)-2-pyrimidinamine

  • Molecular FormulaC16H12F3N3S
  • Average mass335.347 Da
  • Monoisotopic mass335.070404 Da
  • ChemSpider ID3768150

More details:

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

2-Pyrimidinamine, 4-phenyl-N-(2-thienylmethyl)-6-(trifluoromethyl)- [ACD/Index Name]
4-Phenyl-N-(2-thienylmethyl)-6-(trifluormethyl)-2-pyrimidinamin [German] [ACD/IUPAC Name]
4-Phenyl-N-(2-thienylmethyl)-6-(trifluoromethyl)-2-pyrimidinamine [ACD/IUPAC Name]
4-Phényl-N-(2-thiénylméthyl)-6-(trifluorométhyl)-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-Phenyl-N-(2-thienylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine
(4-Phenyl-6-trifluoromethyl-pyrimidin-2-yl)-thiophen-2-ylmethyl-amine
[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl](2-thienylmethyl)amine
4-phenyl-N-(thien-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine
4-phenyl-N-(thiophen-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine
4-PHENYL-N-[(THIOPHEN-2-YL)METHYL]-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE

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

MLS000586376 [DBID]
SMR000204739 [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: 487.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 248.5±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 84.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1134.30
ACD/KOC (pH 5.5): 5347.79
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1134.31
ACD/KOC (pH 7.4): 5347.81
Polar Surface Area: 66 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 244.3±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-008  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  1.374
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.065E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -5.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0382
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8322  (months      )
   Biowin4 (Primary Survey Model) :   2.9860  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3728
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0898
 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):  0.000319 Pa (2.39E-006 mm Hg)
  Log Koa (Koawin est  ): 9.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00941 
       Octanol/air (Koa) model:  0.000612 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.254 
       Mackay model           :  0.43 
       Octanol/air (Koa) model:  0.0467 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0770 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.462 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.342 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.142E+004
      Log Koc:  4.617 

 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 = 2.674 (BCF = 472.3)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4564  hours   (190.2 days)
    Half-Life from Model Lake : 4.995E+004  hours   (2081 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.136           6.92         1000       
   Water     11.4            1.44e+003    1000       
   Soil      79.9            2.88e+003    1000       
   Sediment  8.54            1.3e+004     0          
     Persistence Time: 1.93e+003 hr

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