ChemSpider 2D Image | MFCD02654669 | C16H17N3S

MFCD02654669

  • Molecular FormulaC16H17N3S
  • Average mass283.391 Da
  • Monoisotopic mass283.114319 Da
  • ChemSpider ID615530

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

MFCD02654669
N,N-DIETHYL-6-PHENYLTHIENO(2,3-D)PYRIMIDIN-4-AMINE
N,N-Diethyl-6-phenylthieno[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N,N-Diethyl-6-phenylthieno[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
N,N-Diéthyl-6-phénylthiéno[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4-amine, N,N-diethyl-6-phenyl- [ACD/Index Name]
379247-34-4 [RN]
AC1LE3XG
AC1Q2Z6F
AGN-PC-0JV7I8
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge2_000499 [DBID]
ZINC00091668 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 454.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 228.4±27.3 °C
    Index of Refraction: 1.658
    Molar Refractivity: 86.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 781.41
    ACD/KOC (pH 5.5): 3675.12
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1137.36
    ACD/KOC (pH 7.4): 5349.22
    Polar Surface Area: 57 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 53.5±3.0 dyne/cm
    Molar Volume: 235.8±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-008  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  1.063
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.501 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.322E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -7.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5355
   Biowin2 (Non-Linear Model)     :   0.1917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3401  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1558  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0586
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7958
 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):  0.000205 Pa (1.54E-006 mm Hg)
  Log Koa (Koawin est  ): 12.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0146 
       Octanol/air (Koa) model:  1.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.345 
       Mackay model           :  0.539 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.0943 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.442 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.333E+004
      Log Koc:  4.637 

 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 = 3.050 (BCF = 1121)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.96E+006  hours   (1.233E+005 days)
    Half-Life from Model Lake : 3.229E+007  hours   (1.345E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.00329         1.16         1000       
   Water     9.06            900          1000       
   Soil      75.3            1.8e+003     1000       
   Sediment  15.6            8.1e+003     0          
     Persistence Time: 2.05e+003 hr

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