ChemSpider 2D Image | Phenethyl-(2,4,6-trimethyl-1,5,8a,9-tetraaza-fluoren-8-yl)-amine | C20H21N5

Phenethyl-(2,4,6-trimethyl-1,5,8a,9-tetraaza-fluoren-8-yl)-amine

  • Molecular FormulaC20H21N5
  • Average mass331.414 Da
  • Monoisotopic mass331.179688 Da
  • ChemSpider ID1537419

More details:

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

2,8,10-Trimethyl-N-(2-phenylethyl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-4-amin [German] [ACD/IUPAC Name]
2,8,10-Trimethyl-N-(2-phenylethyl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-4-amine [ACD/IUPAC Name]
2,8,10-Triméthyl-N-(2-phényléthyl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-4-amine [French] [ACD/IUPAC Name]
Phenethyl-(2,4,6-trimethyl-1,5,8a,9-tetraaza-fluoren-8-yl)-amine
Pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-4-amine, 2,8,10-trimethyl-N-(2-phenylethyl)- [ACD/Index Name]
(2-phenylethyl)(2,8,10-trimethyl(5-hydropyrimidino[1',2'-1,5]pyrazolo[3,4-b]pyridin-4-yl))amine
2,8,10-trimethyl-N-(2-phenylethyl)pyrido[2,3]pyrazolo[2,4-a]pyrimidin-4-amine
2,8,10-trimethyl-N-phenethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-4-amine
4,11,13-trimethyl-N-(2-phenylethyl)-3,7,8,10-tetraazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
876710-03-1 [RN]

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

BAS 10051443 [DBID]
ZINC02442866 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.672
    Molar Refractivity: 100.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 636.06
    ACD/KOC (pH 5.5): 3474.96
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 674.81
    ACD/KOC (pH 7.4): 3686.66
    Polar Surface Area: 55 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 46.4±7.0 dyne/cm
    Molar Volume: 267.5±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-010  (Modified Grain method)
    Subcooled liquid VP: 4.34E-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):  0.1187
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.785E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -14.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7028
   Biowin2 (Non-Linear Model)     :   0.6232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0544  (months      )
   Biowin4 (Primary Survey Model) :   2.9920  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2559
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1027
 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):  5.79E-006 Pa (4.34E-008 mm Hg)
  Log Koa (Koawin est  ): 18.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.518 
       Octanol/air (Koa) model:  1.05E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.0859 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.025E+005
      Log Koc:  5.011 

 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 = 2.653 (BCF = 450.1)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.136E+012  hours   (3.39E+011 days)
    Half-Life from Model Lake : 8.876E+013  hours   (3.698E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       1.72e-008       1.18         1000       
   Water     7.95            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  5.66            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

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