ChemSpider 2D Image | 4-(3,4-Dimethoxyphenyl)-N-(2-thienylmethyl)-6-(trifluoromethyl)-2-pyrimidinamine | C18H16F3N3O2S

4-(3,4-Dimethoxyphenyl)-N-(2-thienylmethyl)-6-(trifluoromethyl)-2-pyrimidinamine

  • Molecular FormulaC18H16F3N3O2S
  • Average mass395.399 Da
  • Monoisotopic mass395.091522 Da
  • ChemSpider ID2257075

More details:

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

2-Pyrimidinamine, 4-(3,4-dimethoxyphenyl)-N-(2-thienylmethyl)-6-(trifluoromethyl)- [ACD/Index Name]
4-(3,4-Dimethoxyphenyl)-N-(2-thienylmethyl)-6-(trifluormethyl)-2-pyrimidinamin [German] [ACD/IUPAC Name]
4-(3,4-Dimethoxyphenyl)-N-(2-thienylmethyl)-6-(trifluoromethyl)-2-pyrimidinamine [ACD/IUPAC Name]
4-(3,4-Diméthoxyphényl)-N-(2-thiénylméthyl)-6-(trifluorométhyl)-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-(3,4-Dimethoxyphenyl)-N-(2-thienylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine
[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl](2-thienylmethyl)amine
[4-(3,4-Dimethoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-yl]-thiophen-2-ylmethyl-amine
4-(3,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine

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

EU-0055368 [DBID]
ZINC02458856 [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: 525.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 271.6±32.9 °C
Index of Refraction: 1.584
Molar Refractivity: 97.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 639.07
ACD/KOC (pH 5.5): 3546.62
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 639.07
ACD/KOC (pH 7.4): 3546.63
Polar Surface Area: 85 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 292.3±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-009  (Modified Grain method)
    Subcooled liquid VP: 1.61E-007 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):  1.19
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.07384 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.045E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -7.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0690
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5612  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0487  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1766
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0798
 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):  2.15E-005 Pa (1.61E-007 mm Hg)
  Log Koa (Koawin est  ): 11.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.14 
       Octanol/air (Koa) model:  0.0782 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.835 
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  0.862 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.6635 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.143E+004
      Log Koc:  4.331 

 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 = 2.401 (BCF = 251.7)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.415E+006  hours   (5.894E+004 days)
    Half-Life from Model Lake : 1.543E+007  hours   (6.43E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.00833         3.79         1000       
   Water     4.56            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  2.12            3.89e+004    0          
     Persistence Time: 6.91e+003 hr

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