ChemSpider 2D Image | 2-{2-[(2-Methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-yl)amino]ethoxy}ethanol | C20H24N4O2

2-{2-[(2-Methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-yl)amino]ethoxy}ethanol

  • Molecular FormulaC20H24N4O2
  • Average mass352.430 Da
  • Monoisotopic mass352.189911 Da
  • ChemSpider ID1487412

More details:

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

2-{2-[(2-Methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-yl)amino]ethoxy}ethanol [ACD/IUPAC Name]
2-{2-[(2-Methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-yl)amino]ethoxy}ethanol [German] [ACD/IUPAC Name]
2-{2-[(2-Méthyl-3-phényl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-yl)amino]éthoxy}éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[2-[(6,7-dihydro-2-methyl-3-phenyl-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-yl)amino]ethoxy]- [ACD/Index Name]
2-(2-((2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-yl)amino)ethoxy)ethanol
2-[2-(2-Methyl-3-phenyl-6,7-dihydro-5H-1,4,8a-triaza-s-indacen-8-ylamino)-ethoxy]-ethanol
899394-29-7 [RN]

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

ZINC02328068 [DBID]

    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: 1.666
    Molar Refractivity: 99.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.13
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 28.55
    ACD/KOC (pH 5.5): 324.42
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 50.83
    ACD/KOC (pH 7.4): 577.59
    Polar Surface Area: 72 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 51.4±7.0 dyne/cm
    Molar Volume: 268.2±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-013  (Modified Grain method)
    Subcooled liquid VP: 3.08E-011 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):  19.94
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7236.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.209E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -16.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4495
   Biowin2 (Non-Linear Model)     :   0.0639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2341  (months      )
   Biowin4 (Primary Survey Model) :   3.1499  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1429
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4566
 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):  4.11E-009 Pa (3.08E-011 mm Hg)
  Log Koa (Koawin est  ): 19.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  731 
       Octanol/air (Koa) model:  1.47E+007 
   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 = 254.4764 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.504 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    :  386.7
      Log Koc:  2.587 

 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 = 0.884 (BCF = 7.653)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.382E+015  hours   (1.409E+014 days)
    Half-Life from Model Lake : 3.689E+016  hours   (1.537E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       7.19e-008       1.01         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.223           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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