ChemSpider 2D Image | Enprofylline | C8H10N4O2

Enprofylline

  • Molecular FormulaC8H10N4O2
  • Average mass194.191 Da
  • Monoisotopic mass194.080383 Da
  • ChemSpider ID1613

More details:






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

1H-Purine-2,6-dione, 3,9-dihydro-3-propyl- [ACD/Index Name]
3-n-Propylxanthine
3-Propyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3-Propyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3-Propyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
41078-02-8 [RN]
Enprofilina [Spanish]
Enprofyllinum [Latin]
enprofyllinum [INN_la]
More...

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

D 4018 [DBID]
D 4028 [DBID]
D04006 [DBID]
D-4028 [DBID]
EU-0100910 [DBID]
Lopac-P-5679 [DBID]
MLS000069700 [DBID]
NCGC00015824-01 [DBID]
P5679_SIGMA [DBID]
SMR000058496 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.583
Molar Refractivity: 47.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.27
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.80
ACD/LogD (pH 7.4): 0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.73
Polar Surface Area: 78 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 142.0±3.0 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) =  0.38
    Log Kow (Exper. database match) =  0.33
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-012  (Modified Grain method)
    MP  (exp database):  287-289 deg C
    Subcooled liquid VP: 3.64E-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):  1199
       log Kow used: 0.33 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6212.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.654E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (exp database)
  Log Kaw used:  -10.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6551
   Biowin2 (Non-Linear Model)     :   0.5625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7700  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5676  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2419
   Biowin6 (MITI Non-Linear Model):   0.1109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7131
 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):  4.85E-007 Pa (3.64E-009 mm Hg)
  Log Koa (Koawin est  ): 10.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18 
       Octanol/air (Koa) model:  0.00951 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.432 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1936 E-12 cm3/molecule-sec
      Half-Life =     0.442 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.305 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.33 (expkow database)

 Volatilization from Water:
    Henry LC:  1.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.044E+008  hours   (2.518E+007 days)
    Half-Life from Model Lake : 6.593E+009  hours   (2.747E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0559          10.6         1000       
   Water     38.2            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 570 hr




                    

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