ChemSpider 2D Image | Arofylline | C14H13ClN4O2


  • Molecular FormulaC14H13ClN4O2
  • Average mass304.732 Da
  • Monoisotopic mass304.072693 Da
  • ChemSpider ID145757

More details:

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

1H-Purine-2,6-dione, 3-(4-chlorophenyl)-3,7-dihydro-1-propyl- [ACD/Index Name]
3-(4-Chlorophenyl)-1-propyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3-(4-Chlorophényl)-1-propyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-1-propyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
Arofilina [Spanish] [INN]
Arofylline [INN] [USAN]
Arofylline [French] [INN]
Arofyllinum [Latin] [INN]
136145-07-8 [RN]
15831-52-4 [RN]

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

D02985 [DBID]
LAS 31025 [DBID]
ZINC00005094 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 562.6±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 294.0±31.8 °C
Index of Refraction: 1.643
Molar Refractivity: 77.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 103.57
ACD/KOC (pH 5.5): 964.01
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 103.58
ACD/KOC (pH 7.4): 964.11
Polar Surface Area: 69 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 213.1±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-012  (Modified Grain method)
    Subcooled liquid VP: 3.69E-010 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):  38.16
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1396 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.524E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -10.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4200
   Biowin2 (Non-Linear Model)     :   0.0344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3191  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2427  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0479
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0709
 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):  4.92E-008 Pa (3.69E-010 mm Hg)
  Log Koa (Koawin est  ): 13.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61 
       Octanol/air (Koa) model:  8.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8188 E-12 cm3/molecule-sec
      Half-Life =     0.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.614 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    :  105.1
      Log Koc:  2.021 

 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 = 1.536 (BCF = 34.35)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.855E+009  hours   (7.729E+007 days)
    Half-Life from Model Lake : 2.024E+010  hours   (8.431E+008 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       0.0159          9.23         1000       
   Water     13.5            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.248           8.1e+003     0          
     Persistence Time: 1.71e+003 hr


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