ChemSpider 2D Image | 4-[(3-Methylbutyl)sulfanyl]-5-phenylthieno[2,3-d]pyrimidine | C17H18N2S2

4-[(3-Methylbutyl)sulfanyl]-5-phenylthieno[2,3-d]pyrimidine

  • Molecular FormulaC17H18N2S2
  • Average mass314.468 Da
  • Monoisotopic mass314.091125 Da
  • ChemSpider ID1325532

More details:

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

4-[(3-Methylbutyl)sulfanyl]-5-phenylthieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
4-[(3-Methylbutyl)sulfanyl]-5-phenylthieno[2,3-d]pyrimidine [ACD/IUPAC Name]
4-[(3-Méthylbutyl)sulfanyl]-5-phénylthiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidine, 4-[(3-methylbutyl)thio]-5-phenyl- [ACD/Index Name]

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

ZINC01935731 [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: 482.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 245.5±28.7 °C
Index of Refraction: 1.655
Molar Refractivity: 93.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 4399.97
ACD/KOC (pH 5.5): 14111.35
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4400.15
ACD/KOC (pH 7.4): 14111.95
Polar Surface Area: 79 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 58.4±5.0 dyne/cm
Molar Volume: 255.8±5.0 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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-009  (Modified Grain method)
    Subcooled liquid VP: 3.39E-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):  0.152
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.620E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -5.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7259
   Biowin2 (Non-Linear Model)     :   0.5848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5263  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1169
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1132
 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):  4.52E-005 Pa (3.39E-007 mm Hg)
  Log Koa (Koawin est  ): 11.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0664 
       Octanol/air (Koa) model:  0.064 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.706 
       Mackay model           :  0.842 
       Octanol/air (Koa) model:  0.837 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.9850 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.774 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.29E+005
      Log Koc:  5.111 

 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 = 3.648 (BCF = 4448)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.478E+004  hours   (1033 days)
    Half-Life from Model Lake : 2.705E+005  hours   (1.127E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       0.0566          3.09         1000       
   Water     5.85            900          1000       
   Soil      44.8            1.8e+003     1000       
   Sediment  49.3            8.1e+003     0          
     Persistence Time: 2.17e+003 hr

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