ChemSpider 2D Image | N-(3-Pyridinylmethyl)-4-(2-thienyl)-6-(trifluoromethyl)-2-pyrimidinamine | C15H11F3N4S

N-(3-Pyridinylmethyl)-4-(2-thienyl)-6-(trifluoromethyl)-2-pyrimidinamine

  • Molecular FormulaC15H11F3N4S
  • Average mass336.335 Da
  • Monoisotopic mass336.065643 Da
  • ChemSpider ID2261979

More details:

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

2-Pyrimidinamine, N-(3-pyridinylmethyl)-4-(2-thienyl)-6-(trifluoromethyl)- [ACD/Index Name]
N-(3-Pyridinylmethyl)-4-(2-thienyl)-6-(trifluormethyl)-2-pyrimidinamin [German] [ACD/IUPAC Name]
N-(3-Pyridinylmethyl)-4-(2-thienyl)-6-(trifluoromethyl)-2-pyrimidinamine [ACD/IUPAC Name]
N-(3-Pyridinylméthyl)-4-(2-thiényl)-6-(trifluorométhyl)-2-pyrimidinamine [French] [ACD/IUPAC Name]
N-(Pyridin-3-ylmethyl)-4-(2-thienyl)-6-(trifluoromethyl)pyrimidin-2-amine
(3-pyridylmethyl)[4-(2-thienyl)-6-(trifluoromethyl)pyrimidin-2-yl]amine
N-(pyridin-3-ylmethyl)-4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-amine
N-[(PYRIDIN-3-YL)METHYL]-4-(THIOPHEN-2-YL)-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE
Pyridin-3-ylmethyl-(4-thiophen-2-yl-6-trifluoromethyl-pyrimidin-2-yl)-amine

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

EU-0021917 [DBID]
ZINC00213304 [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: 508.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.3±32.9 °C
Index of Refraction: 1.612
Molar Refractivity: 82.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 202.05
ACD/KOC (pH 5.5): 1484.43
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 237.63
ACD/KOC (pH 7.4): 1745.82
Polar Surface Area: 79 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 237.5±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-008  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  279.8
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.61471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.991E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -7.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3213
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5938  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9610  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4175
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4286
 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):  0.000235 Pa (1.76E-006 mm Hg)
  Log Koa (Koawin est  ): 11.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0128 
       Octanol/air (Koa) model:  0.0302 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.316 
       Mackay model           :  0.506 
       Octanol/air (Koa) model:  0.707 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4843 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.411 (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 = 1.759 (BCF = 57.42)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.486E+006  hours   (1.453E+005 days)
    Half-Life from Model Lake : 3.803E+007  hours   (1.585E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.000958        9.34         1000       
   Water     5.85            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  0.271           3.89e+004    0          
     Persistence Time: 6.94e+003 hr

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