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Search term: MF = 'C_{22}H_{20}FN_{3}S'
ChemSpider 2D Image | 2-Benzyl-N-(3-fluoro-4-methylphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine | C22H20FN3S

2-Benzyl-N-(3-fluoro-4-methylphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC22H20FN3S
  • Average mass377.478 Da
  • Monoisotopic mass377.136200 Da
  • ChemSpider ID2766431

More details:

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

2-Benzyl-N-(3-fluor-4-methylphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
2-Benzyl-N-(3-fluoro-4-methylphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
2-Benzyl-N-(3-fluoro-4-méthylphényl)-5,6-diméthylthiéno[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4-amine, N-(3-fluoro-4-methylphenyl)-5,6-dimethyl-2-(phenylmethyl)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.674
Molar Refractivity: 111.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 6814.91
ACD/KOC (pH 5.5): 13097.54
ACD/LogD (pH 7.4): 6.11
ACD/BCF (pH 7.4): 25713.88
ACD/KOC (pH 7.4): 49419.43
Polar Surface Area: 66 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 298.0±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) =  7.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-010  (Modified Grain method)
    Subcooled liquid VP: 1.75E-008 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):  0.002266
       log Kow used: 7.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.507E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.34  (KowWin est)
  Log Kaw used:  -9.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1291
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5457  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9390  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4168
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2241
 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):  2.33E-006 Pa (1.75E-008 mm Hg)
  Log Koa (Koawin est  ): 17.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29 
       Octanol/air (Koa) model:  3.11E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 401.3420 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.188 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.28E+005
      Log Koc:  5.798 

 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 = 4.342 (BCF = 2.199e+004)
       log Kow used: 7.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.696E+008  hours   (1.123E+007 days)
    Half-Life from Model Lake : 2.941E+009  hours   (1.225E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.000258        0.64         1000       
   Water     0.635           4.32e+003    1000       
   Soil      51.8            8.64e+003    1000       
   Sediment  47.5            3.89e+004    0          
     Persistence Time: 1.43e+004 hr

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