ChemSpider 2D Image | 7,8,9,10,11,12-Hexahydrocycloocta[5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine | C15H16N4S

7,8,9,10,11,12-Hexahydrocycloocta[5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine

  • Molecular FormulaC15H16N4S
  • Average mass284.379 Da
  • Monoisotopic mass284.109558 Da
  • ChemSpider ID796501

More details:

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

7,8,9,10,11,12-Hexahydrocycloocta[5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
7,8,9,10,11,12-Hexahydrocycloocta[5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine [ACD/IUPAC Name]
7,8,9,10,11,12-Hexahydrocycloocta[5',6']pyrido[3',2':4,5]thiéno[3,2-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
Cycloocta[5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine, 7,8,9,10,11,12-hexahydro- [ACD/Index Name]
166113-98-0 [RN]
19-thia-2,14,16-triazatetracyclo[10.7.0.03,10.013,18]nonadeca-1(12),2,10,13(18),14,16-hexaen-17-amine
19-Thia-2,14,16-triazatetracyclo[10.7.0.03,10.013,18]nonadeca-1(12),2,10,13(18),14,16-hexaen-17-amine
MFCD00712406 [MDL number]
SS-0060

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

ZERO/008076 [DBID]
ZINC00495239 [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: 538.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 279.1±28.7 °C
    Index of Refraction: 1.735
    Molar Refractivity: 84.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 159.19
    ACD/KOC (pH 5.5): 1238.88
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 193.91
    ACD/KOC (pH 7.4): 1509.15
    Polar Surface Area: 93 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 70.6±3.0 dyne/cm
    Molar Volume: 211.4±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-009  (Modified Grain method)
    Subcooled liquid VP: 3.3E-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):  2.756
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.820E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -11.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3332
   Biowin2 (Non-Linear Model)     :   0.0317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0719  (months      )
   Biowin4 (Primary Survey Model) :   3.1733  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3411
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2848
 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):  4.4E-005 Pa (3.3E-007 mm Hg)
  Log Koa (Koawin est  ): 14.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0682 
       Octanol/air (Koa) model:  40.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.711 
       Mackay model           :  0.845 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8804 E-12 cm3/molecule-sec
      Half-Life =     0.983 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.797 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.778 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.277E+004
      Log Koc:  4.106 

 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 = 1.671 (BCF = 46.85)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.547E+009  hours   (2.311E+008 days)
    Half-Life from Model Lake : 6.051E+010  hours   (2.521E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       3.98e-006       23.6         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.314           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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