ChemSpider 2D Image | 5,6-Dimethyl-4-(1-naphthyloxy)thieno[2,3-d]pyrimidine | C18H14N2OS

5,6-Dimethyl-4-(1-naphthyloxy)thieno[2,3-d]pyrimidine

  • Molecular FormulaC18H14N2OS
  • Average mass306.382 Da
  • Monoisotopic mass306.082672 Da
  • ChemSpider ID613846

More details:

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

5,6-Dimethyl-4-(1-naphthyloxy)thieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
5,6-Dimethyl-4-(1-naphthyloxy)thieno[2,3-d]pyrimidine [ACD/IUPAC Name]
5,6-Diméthyl-4-(1-naphtyloxy)thiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
5,6-Dimethyl-4-(naphthalen-1-yloxy)-thieno[2,3-d]pyrimidine
Thieno[2,3-d]pyrimidine, 5,6-dimethyl-4-(1-naphthalenyloxy)- [ACD/Index Name]
315692-47-8 [RN]
5,6-dimethyl-4-(naphthalen-1-yloxy)thieno[2,3-d]pyrimidine
5,6-dimethyl-4-naphthalen-1-yloxythieno[2,3-d]pyrimidine
5,6-dimethyl-4-naphthyloxythiopheno[2,3-d]pyrimidine
AC1LDZYN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/14663023 [DBID]
BAS 01890572 [DBID]
ZINC00087834 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 497.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 254.6±27.3 °C
    Index of Refraction: 1.711
    Molar Refractivity: 92.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.15
    ACD/LogD (pH 5.5): 4.78
    ACD/BCF (pH 5.5): 2528.10
    ACD/KOC (pH 5.5): 9488.97
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2530.07
    ACD/KOC (pH 7.4): 9496.34
    Polar Surface Area: 63 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 57.8±3.0 dyne/cm
    Molar Volume: 236.7±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-009  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  0.02799
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.969E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -6.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8429
   Biowin2 (Non-Linear Model)     :   0.8870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3143  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3458  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1445
   Biowin6 (MITI Non-Linear Model):   0.0316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4929
 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):  2.89E-005 Pa (2.17E-007 mm Hg)
  Log Koa (Koawin est  ): 12.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  0.298 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.789 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.302E+004
      Log Koc:  4.724 

 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 = 3.353 (BCF = 2253)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.792E+005  hours   (1.164E+004 days)
    Half-Life from Model Lake : 3.046E+006  hours   (1.269E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.0273          1.28         1000       
   Water     8.69            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  34.5            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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