ChemSpider 2D Image | UK-088800 | C17H20N4O2

UK-088800

  • Molecular FormulaC17H20N4O2
  • Average mass312.366 Da
  • Monoisotopic mass312.158630 Da
  • ChemSpider ID787185

More details:

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

139756-21-1 [RN]
5-(2-Ethoxyphenyl)-1-methyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-on [German] [ACD/IUPAC Name]
5-(2-Ethoxyphenyl)-1-methyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one [ACD/IUPAC Name]
5-(2-Éthoxyphényl)-1-méthyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one [French] [ACD/IUPAC Name]
5-(2-ethoxyphenyl)-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
5-(2-Ethoxyphenyl)-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
5-(2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
5-(2-Ethoxyphenyl)-l-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolol- 4,3-dipyrimidin-7-one
7H-Pyrazolo[4,3-d]pyrimidin-7-one, 5-(2-ethoxyphenyl)-1,6-dihydro-1-methyl-3-propyl- [ACD/Index Name]
E4M9V1JW7V
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

535524_ALDRICH [DBID]
CCRIS 4693 [DBID]
MLS000704311 [DBID]
SMR000230865 [DBID]
ZINC00478099 [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: 1.632
Molar Refractivity: 88.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.29
ACD/KOC (pH 5.5): 499.13
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.24
ACD/KOC (pH 7.4): 498.49
Polar Surface Area: 69 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 246.8±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.44E-012  (Modified Grain method)
    Subcooled liquid VP: 1.57E-009 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):  7.795
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.846 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.450E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -11.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5517
   Biowin2 (Non-Linear Model)     :   0.3755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2409  (months      )
   Biowin4 (Primary Survey Model) :   3.2973  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1024
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0460
 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):  2.09E-007 Pa (1.57E-009 mm Hg)
  Log Koa (Koawin est  ): 15.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.3 
       Octanol/air (Koa) model:  417 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.5720 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.105E+004
      Log Koc:  4.043 

 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 = 2.117 (BCF = 131)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.57E+010  hours   (6.543E+008 days)
    Half-Life from Model Lake : 1.713E+011  hours   (7.137E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.000278        3.64         1000       
   Water     8.95            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.15            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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