ChemSpider 2D Image | N'-(9,10-Dihydro-8H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-N,N-diethyl-1,3-propanediamine | C17H24N6S

N'-(9,10-Dihydro-8H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-N,N-diethyl-1,3-propanediamine

  • Molecular FormulaC17H24N6S
  • Average mass344.478 Da
  • Monoisotopic mass344.178314 Da
  • ChemSpider ID1432594

More details:

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

1,3-Propanediamine, N3-(9,10-dihydro-8H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-N1,N1-diethyl- [ACD/Index Name]
N'-(9,10-Dihydro-8H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-N,N-diethyl-1,3-propandiamin [German] [ACD/IUPAC Name]
N'-(9,10-Dihydro-8H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-N,N-diethyl-1,3-propanediamine [ACD/IUPAC Name]
N'-(9,10-Dihydro-8H-cyclopenta[4,5]thiéno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-N,N-diéthyl-1,3-propanediamine [French] [ACD/IUPAC Name]
849922-48-1 [RN]
N'-(9,10-dihydro-8H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-N,N-diethylpropane-1,3-diamine
N1,N1-diethyl-N3-(6,8,9,10-tetrahydro-5H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-ylidene)propane-1,3-diamine

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.733
    Molar Refractivity: 98.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 0.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.61
    ACD/LogD (pH 7.4): 0.86
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.20
    Polar Surface Area: 87 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 56.7±7.0 dyne/cm
    Molar Volume: 245.4±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.35E-010  (Modified Grain method)
    Subcooled liquid VP: 5.41E-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):  1.872
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  234.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.538E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -10.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2539
   Biowin2 (Non-Linear Model)     :   0.0077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8985  (months      )
   Biowin4 (Primary Survey Model) :   2.8173  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3908
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0048
 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):  7.21E-006 Pa (5.41E-008 mm Hg)
  Log Koa (Koawin est  ): 14.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.416 
       Octanol/air (Koa) model:  108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.7947 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.773E+005
      Log Koc:  5.443 

 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 = 2.412 (BCF = 258)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.781E+009  hours   (7.423E+007 days)
    Half-Life from Model Lake : 1.943E+010  hours   (8.097E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       6.62e-005       1.05         1000       
   Water     8.45            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.79            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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