Found 39 results

Search term: MF = 'C_{20}H_{16}ClN_{3}S_{2}'
ChemSpider 2D Image | N-Allyl-N-[(5-chloro-2-thienyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine | C20H16ClN3S2

N-Allyl-N-[(5-chloro-2-thienyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC20H16ClN3S2
  • Average mass397.944 Da
  • Monoisotopic mass397.047424 Da
  • ChemSpider ID4040377

More details:

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

N-Allyl-N-[(5-chlor-2-thienyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-Allyl-N-[(5-chloro-2-thienyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-Allyl-N-[(5-chloro-2-thiényl)méthyl]-6-phénylthiéno[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4-amine, N-[(5-chloro-2-thienyl)methyl]-6-phenyl-N-2-propen-1-yl- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 573.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.7±30.1 °C
Index of Refraction: 1.709
Molar Refractivity: 114.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.71
ACD/LogD (pH 5.5): 5.70
ACD/BCF (pH 5.5): 11465.65
ACD/KOC (pH 5.5): 25218.16
ACD/LogD (pH 7.4): 5.85
ACD/BCF (pH 7.4): 16496.04
ACD/KOC (pH 7.4): 36282.26
Polar Surface Area: 86 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 293.0±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) =  6.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-011  (Modified Grain method)
    Subcooled liquid VP: 3.03E-009 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):  0.007205
       log Kow used: 6.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.374E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.61  (KowWin est)
  Log Kaw used:  -9.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2985
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8804  (months      )
   Biowin4 (Primary Survey Model) :   2.8252  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4642
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4836
 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):  4.04E-007 Pa (3.03E-009 mm Hg)
  Log Koa (Koawin est  ): 16.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43 
       Octanol/air (Koa) model:  3.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.2273 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.503 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.531E+006
      Log Koc:  6.185 

 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 = 4.386 (BCF = 2.434e+004)
       log Kow used: 6.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.447E+008  hours   (6.03E+006 days)
    Half-Life from Model Lake : 1.579E+009  hours   (6.578E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.57  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.79  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       0.00451         0.964        1000       
   Water     1.65            1.44e+003    1000       
   Soil      38.9            2.88e+003    1000       
   Sediment  59.5            1.3e+004     0          
     Persistence Time: 5.14e+003 hr

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