ChemSpider 2D Image | 3-Amino-2-anilino-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one | C15H14N4OS

3-Amino-2-anilino-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

  • Molecular FormulaC15H14N4OS
  • Average mass298.363 Da
  • Monoisotopic mass298.088837 Da
  • ChemSpider ID651671

More details:

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

3-Amino-2-anilino-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
3-Amino-2-anilino-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one [ACD/IUPAC Name]
3-Amino-2-anilino-3,5,6,7-tétrahydro-4H-cyclopenta[4,5]thiéno[2,3-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one, 3-amino-3,5,6,7-tetrahydro-2-(phenylamino)- [ACD/Index Name]
168280-51-1 [RN]
2-amino-3-anilino-7,8-dihydro-6H-cyclopenta[2,3]thieno[2,4-b]pyrimidin-1-one
3-amino-2-(phenylamino)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
5-Amino-6-phenylamino-1,2,3,5-tetrahydro-8-thia-5,7-diaza-cyclopenta[a]inden-4-one
cid_745328

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

AIDS211237 [DBID]
AIDS-211237 [DBID]
BAS 00609365 [DBID]
MLS000108501 [DBID]
SMR000104457 [DBID]
TimTec1_007050 [DBID]
ZINC00187375 [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: 540.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.7±32.9 °C
Index of Refraction: 1.819
Molar Refractivity: 82.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.91
ACD/KOC (pH 5.5): 367.39
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.91
ACD/KOC (pH 7.4): 367.39
Polar Surface Area: 99 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 72.1±7.0 dyne/cm
Molar Volume: 188.8±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-010  (Modified Grain method)
    Subcooled liquid VP: 5E-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):  53.85
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8234.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.206E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -14.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6092
   Biowin2 (Non-Linear Model)     :   0.4547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2772  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1767  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7567
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0643
 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):  6.67E-006 Pa (5E-008 mm Hg)
  Log Koa (Koawin est  ): 17.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.45 
       Octanol/air (Koa) model:  1.05E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.5887 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6939
      Log Koc:  3.841 

 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 = 1.435 (BCF = 27.2)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.01E+013  hours   (1.254E+012 days)
    Half-Life from Model Lake : 3.283E+014  hours   (1.368E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       6.7e-009        3.35         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.194           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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