ChemSpider 2D Image | 3-(8,9-Dimethyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-N,N-dimethyl-1-propanamine | C14H20N6

3-(8,9-Dimethyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-N,N-dimethyl-1-propanamine

  • Molecular FormulaC14H20N6
  • Average mass272.349 Da
  • Monoisotopic mass272.174957 Da
  • ChemSpider ID6375518

More details:

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

3-(8,9-Dimethyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-N,N-dimethyl-1-propanamin [German] [ACD/IUPAC Name]
3-(8,9-Dimethyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-N,N-dimethyl-1-propanamine [ACD/IUPAC Name]
3-(8,9-Diméthyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-N,N-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
7H-Pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-7-propanamine, N,N,8,9-tetramethyl- [ACD/Index Name]
[3-(7,8-Dimethyl-1,3,3a,5,6-pentaaza-as-indacen-6-yl)-propyl]-dimethyl-amine
3-(8,9-dimethyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-N,N-dimethylpropan-1-amine
903867-96-9 [RN]
AGN-PC-0M7SCS
AKOS005545047
MCULE-1643437322
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.662
    Molar Refractivity: 79.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.07
    ACD/LogD (pH 5.5): -1.47
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.00
    Polar Surface Area: 51 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 46.3±7.0 dyne/cm
    Molar Volume: 215.5±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-007  (Modified Grain method)
    Subcooled liquid VP: 4.37E-006 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):  401.8
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76924 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.195E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -12.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5220
   Biowin2 (Non-Linear Model)     :   0.1270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1928  (months      )
   Biowin4 (Primary Survey Model) :   3.0297  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0655
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2543
 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):  0.000583 Pa (4.37E-006 mm Hg)
  Log Koa (Koawin est  ): 14.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00515 
       Octanol/air (Koa) model:  27.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.157 
       Mackay model           :  0.292 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.0491 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.433E+004
      Log Koc:  4.386 

 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 = 0.691 (BCF = 4.906)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.805E+010  hours   (2.835E+009 days)
    Half-Life from Model Lake : 7.423E+011  hours   (3.093E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       1.4e-007        2.42         1000       
   Water     27.5            1.44e+003    1000       
   Soil      72.5            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.72e+003 hr

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