ChemSpider 2D Image | 1,3-dipropyl-8-(2-amino-4-chlorophenyl)xanthine | C17H20ClN5O2

1,3-dipropyl-8-(2-amino-4-chlorophenyl)xanthine

  • Molecular FormulaC17H20ClN5O2
  • Average mass361.826 Da
  • Monoisotopic mass361.130554 Da
  • ChemSpider ID83431

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

1,3-dipropyl-8-(2-amino-4-chlorophenyl)xanthine
1H-Purine-2,6-dione, 8-(2-amino-4-chlorophenyl)-3,7-dihydro-1,3-dipropyl- [ACD/Index Name]
8-(2-Amino-4-chlorophenyl)-1,3-dipropyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(2-Amino-4-chlorophényl)-1,3-dipropyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-(2-Amino-4-chlorphenyl)-1,3-dipropyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
85872-51-1 [RN]
1,3-DIPROPYL-8-(2-AMINO-4-CHLOROPHENYL)-XANTHINE
1H-Purine-2,6-dione, 8-(2-amino-4-chlorophenyl)-3,7-dihydro-1,3-dipropyl
8-(2-Amino-4-chloro-phenyl)-1,3-dipropyl-3,7-dihydro-purine-2,6-dione
8-(2-Amino-4-chloro-phenyl)-1,3-dipropyl-3,7-dihydro-purine-2,6-dione(PACPX)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ET7OKC2MCY [DBID]
UNII:ET7OKC2MCY [DBID]
UNII-ET7OKC2MCY [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: 609.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 322.6±34.3 °C
Index of Refraction: 1.623
Molar Refractivity: 95.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 481.22
ACD/KOC (pH 5.5): 2894.13
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 457.79
ACD/KOC (pH 7.4): 2753.21
Polar Surface Area: 95 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 270.6±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) =  3.06
    Log Kow (Exper. database match) =  4.02
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-015  (Modified Grain method)
    Subcooled liquid VP: 1.47E-012 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):  1.938
       log Kow used: 4.02 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.176E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (exp database)
  Log Kaw used:  -14.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1591
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0580  (months      )
   Biowin4 (Primary Survey Model) :   3.0520  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2927
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1855
 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):  1.96E-010 Pa (1.47E-012 mm Hg)
  Log Koa (Koawin est  ): 18.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E+004 
       Octanol/air (Koa) model:  5.98E+005 
   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 = 103.1504 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.244 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    :  753.2
      Log Koc:  2.877 

 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 = 2.395 (BCF = 248.5)
       log Kow used: 4.02 (expkow database)

 Volatilization from Water:
    Henry LC:  1.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.061E+013  hours   (4.419E+011 days)
    Half-Life from Model Lake : 1.157E+014  hours   (4.821E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.00062         2.49         1000       
   Water     8.51            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.68            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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