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ChemSpider 2D Image | N,N-Dibutyl-4-isobutyl-9-(methylsulfanyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-amine | C25H36N4S2

N,N-Dibutyl-4-isobutyl-9-(methylsulfanyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-amine

  • Molecular FormulaC25H36N4S2
  • Average mass456.710 Da
  • Monoisotopic mass456.238129 Da
  • ChemSpider ID2846312

More details:

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

1H-Cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-amine, N,N-dibutyl-2,3-dihydro-4-(2-methylpropyl)-9-(methylthio)- [ACD/Index Name]
N,N-Dibutyl-4-isobutyl-9-(methylsulfanyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-amin [German] [ACD/IUPAC Name]
N,N-Dibutyl-4-isobutyl-9-(methylsulfanyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-amine [ACD/IUPAC Name]
N,N-Dibutyl-4-isobutyl-9-(méthylsulfanyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thiéno[3,2-d]pyrimidin-7-amine [French] [ACD/IUPAC Name]
847915-64-4 [RN]
AC1μ0SF
AGN-PC-0KXBSK
AKOS022120983
MCULE-4723735510
MolPort-002-619-190
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 610.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.6±3.0 kJ/mol
    Flash Point: 322.9±34.3 °C
    Index of Refraction: 1.628
    Molar Refractivity: 137.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 8.84
    ACD/LogD (pH 5.5): 7.41
    ACD/BCF (pH 5.5): 241485.03
    ACD/KOC (pH 5.5): 234693.48
    ACD/LogD (pH 7.4): 7.50
    ACD/BCF (pH 7.4): 292866.72
    ACD/KOC (pH 7.4): 284630.13
    Polar Surface Area: 95 Å2
    Polarizability: 54.4±0.5 10-24cm3
    Surface Tension: 57.7±5.0 dyne/cm
    Molar Volume: 386.9±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) =  8.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-012  (Modified Grain method)
    Subcooled liquid VP: 6.07E-010 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):  3.632e-006
       log Kow used: 8.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00045091 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.385E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.74  (KowWin est)
  Log Kaw used:  -8.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5512
   Biowin2 (Non-Linear Model)     :   0.1280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0931  (months      )
   Biowin4 (Primary Survey Model) :   3.2146  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6644
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1263
 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):  8.09E-008 Pa (6.07E-010 mm Hg)
  Log Koa (Koawin est  ): 17.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.1 
       Octanol/air (Koa) model:  6.03E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.8634 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.774 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.406E+006
      Log Koc:  6.644 

 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 = 2.432 (BCF = 270.1)
       log Kow used: 8.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.283E+007  hours   (9.514E+005 days)
    Half-Life from Model Lake : 2.491E+008  hours   (1.038E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0136          1.55         1000       
   Water     1.37            1.44e+003    1000       
   Soil      31.2            2.88e+003    1000       
   Sediment  67.4            1.3e+004     0          
     Persistence Time: 4.82e+003 hr

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