ChemSpider 2D Image | 2-Anilino[1,3]thiazolo[5,4-d]pyrimidine-7(6H)-thione | C11H8N4S2

2-Anilino[1,3]thiazolo[5,4-d]pyrimidine-7(6H)-thione

  • Molecular FormulaC11H8N4S2
  • Average mass260.338 Da
  • Monoisotopic mass260.019043 Da
  • ChemSpider ID2933658

More details:

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

2-Anilino[1,3]thiazolo[5,4-d]pyrimidin-7(6H)-thion [German] [ACD/IUPAC Name]
2-Anilino[1,3]thiazolo[5,4-d]pyrimidine-7(6H)-thione [ACD/IUPAC Name]
2-Anilino[1,3]thiazolo[5,4-d]pyrimidine-7(6H)-thione [French] [ACD/IUPAC Name]
Thiazolo[5,4-d]pyrimidine-7(6H)-thione, 2-(phenylamino)- [ACD/Index Name]
5463-95-6 [RN]
8-(PHENYLAMINO)-9-THIA-2,4,7-TRIAZABICYCLO[4.3.0]NONA-2,7,10-TRIENE-5-THIONE
MLS000737851

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

NSC19113 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 477.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 242.3±31.5 °C
Index of Refraction: 1.829
Molar Refractivity: 72.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.22
ACD/KOC (pH 5.5): 561.78
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 16.38
ACD/KOC (pH 7.4): 186.96
Polar Surface Area: 110 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 65.0±7.0 dyne/cm
Molar Volume: 166.2±7.0 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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-011  (Modified Grain method)
    Subcooled liquid VP: 6.28E-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):  987.2
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51370 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.593E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -12.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7281
   Biowin2 (Non-Linear Model)     :   0.8694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4567  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5741  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0399
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2291
 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):  8.37E-007 Pa (6.28E-009 mm Hg)
  Log Koa (Koawin est  ): 15.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58 
       Octanol/air (Koa) model:  360 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.9968 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1120
      Log Koc:  3.049 

 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 = 1.401 (BCF = 25.16)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  8.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.053E+011  hours   (4.388E+009 days)
    Half-Life from Model Lake : 1.149E+012  hours   (4.787E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       1.49e-005       1.12         1000       
   Water     14.2            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.182           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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