ChemSpider 2D Image | 1,1'-{[9-(Methylsulfanyl)-4-propyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-yl]imino}di(2-propanol) | C22H30N4O2S2

1,1'-{[9-(Methylsulfanyl)-4-propyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-yl]imino}di(2-propanol)

  • Molecular FormulaC22H30N4O2S2
  • Average mass446.629 Da
  • Monoisotopic mass446.181030 Da
  • ChemSpider ID3261210

More details:

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

1,1'-{[9-(Methylsulfanyl)-4-propyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-yl]imino}di(2-propanol) [ACD/IUPAC Name]
1,1'-{[9-(Methylsulfanyl)-4-propyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-yl]imino}di(2-propanol) [German] [ACD/IUPAC Name]
1,1'-{[9-(Méthylsulfanyl)-4-propyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thiéno[3,2-d]pyrimidin-7-yl]imino}di(2-propanol) [French] [ACD/IUPAC Name]
2-Propanol, 1,1'-[[2,3-dihydro-9-(methylthio)-4-propyl-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-yl]imino]bis- [ACD/Index Name]
1,1'-((9-(methylthio)-4-propyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-yl)azanediyl)bis(propan-2-ol)
1,1'-{[9-(methylsulfanyl)-4-propyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-yl]imino}dipropan-2-ol
848684-00-4 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 671.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.6±3.0 kJ/mol
    Flash Point: 359.9±34.3 °C
    Index of Refraction: 1.683
    Molar Refractivity: 126.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 843.63
    ACD/KOC (pH 5.5): 4101.38
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1015.53
    ACD/KOC (pH 7.4): 4937.07
    Polar Surface Area: 136 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 73.8±5.0 dyne/cm
    Molar Volume: 333.7±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.97E-017  (Modified Grain method)
    Subcooled liquid VP: 2.99E-014 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):  0.01258
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.811 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.723E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -14.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6566
   Biowin2 (Non-Linear Model)     :   0.0381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8386  (months      )
   Biowin4 (Primary Survey Model) :   2.9499  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5114
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3896
 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):  3.99E-012 Pa (2.99E-014 mm Hg)
  Log Koa (Koawin est  ): 19.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E+005 
       Octanol/air (Koa) model:  8.97E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.3184 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1832
      Log Koc:  3.263 

 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 = 2.243 (BCF = 174.9)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.953E+013  hours   (1.647E+012 days)
    Half-Life from Model Lake : 4.313E+014  hours   (1.797E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.00583         1.46         1000       
   Water     7.87            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  11.5            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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