ChemSpider 2D Image | 7-(Diethylamino)-5-methyl-3-phenyl[1,3]thiazolo[4,5-d]pyrimidine-2(3H)-thione | C16H18N4S2

7-(Diethylamino)-5-methyl-3-phenyl[1,3]thiazolo[4,5-d]pyrimidine-2(3H)-thione

  • Molecular FormulaC16H18N4S2
  • Average mass330.471 Da
  • Monoisotopic mass330.097290 Da
  • ChemSpider ID623890

More details:

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

7-(Diethylamino)-5-methyl-3-phenyl[1,3]thiazolo[4,5-d]pyrimidin-2(3H)-thion [German] [ACD/IUPAC Name]
7-(Diethylamino)-5-methyl-3-phenyl[1,3]thiazolo[4,5-d]pyrimidine-2(3H)-thione [ACD/IUPAC Name]
7-(Diéthylamino)-5-méthyl-3-phényl[1,3]thiazolo[4,5-d]pyrimidine-2(3H)-thione [French] [ACD/IUPAC Name]
Thiazolo[4,5-d]pyrimidine-2(3H)-thione, 7-(diethylamino)-5-methyl-3-phenyl- [ACD/Index Name]
7-(diethylamino)-5-methyl-3-phenyl-1,3-thiazolino[4,5-d]pyrimidine-2-thione
7-Diethylamino-5-methyl-3-phenyl-3H-thiazolo[4,5-d]pyrimidine-2-thione

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

A3311/0140739 [DBID]
Maybridge3_002488 [DBID]
ZINC00111063 [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: 475.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 241.1±31.5 °C
Index of Refraction: 1.705
Molar Refractivity: 95.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 489.85
ACD/KOC (pH 5.5): 2927.94
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 492.17
ACD/KOC (pH 7.4): 2941.77
Polar Surface Area: 90 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 75.6±5.0 dyne/cm
Molar Volume: 246.1±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-010  (Modified Grain method)
    Subcooled liquid VP: 6.01E-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):  5.627
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  671 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.572E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -7.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6473
   Biowin2 (Non-Linear Model)     :   0.3726
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1145  (months      )
   Biowin4 (Primary Survey Model) :   3.2129  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2171
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9767
 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):  8.01E-006 Pa (6.01E-008 mm Hg)
  Log Koa (Koawin est  ): 11.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.374 
       Octanol/air (Koa) model:  0.0286 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.696 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.8430 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1572
      Log Koc:  3.196 

 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 = 2.148 (BCF = 140.7)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.014E+006  hours   (4.224E+004 days)
    Half-Life from Model Lake : 1.106E+007  hours   (4.608E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.0244          1.18         1000       
   Water     12.6            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  1.79            1.3e+004     0          
     Persistence Time: 1.85e+003 hr

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