ChemSpider 2D Image | 7-Isopropyl-1,3-dimethyl-8-(propylamino)-3,7-dihydro-1H-purine-2,6-dione | C13H21N5O2

7-Isopropyl-1,3-dimethyl-8-(propylamino)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC13H21N5O2
  • Average mass279.338 Da
  • Monoisotopic mass279.169525 Da
  • ChemSpider ID2393888

More details:






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

1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(1-methylethyl)-8-(propylamino)- [ACD/Index Name]
7-Isopropyl-1,3-dimethyl-8-(propylamino)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-Isopropyl-1,3-dimethyl-8-(propylamino)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-Isopropyl-1,3-diméthyl-8-(propylamino)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1,3-dimethyl-7-(propan-2-yl)-8-(propylamino)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
1,3-dimethyl-7-(propan-2-yl)-8-(propylamino)-3,7-dihydro-1H-purine-2,6-dione
1,3-dimethyl-7-propan-2-yl-8-(propylamino)purine-2,6-dione
335403-74-2 [RN]
7-Isopropyl-1,3-dimethyl-8-propylamino-3,7-dihydro-purine-2,6-dione
Benzoic acid, 4-(aminomethyl)- (9CI)

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

BAS 02378940 [DBID]
EU-0081040 [DBID]
ZINC02297023 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 436.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 217.8±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 76.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 48.85
ACD/KOC (pH 5.5): 562.92
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 48.87
ACD/KOC (pH 7.4): 563.12
Polar Surface Area: 70 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 216.9±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-010  (Modified Grain method)
    Subcooled liquid VP: 2.23E-008 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):  198.6
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.998E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -11.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3808
   Biowin2 (Non-Linear Model)     :   0.0539
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4469  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2264
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0465
 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):  2.97E-006 Pa (2.23E-008 mm Hg)
  Log Koa (Koawin est  ): 13.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01 
       Octanol/air (Koa) model:  12.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3899 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.450 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.13
      Log Koc:  1.383 

 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 = 1.023 (BCF = 10.54)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.135E+010  hours   (4.73E+008 days)
    Half-Life from Model Lake : 1.238E+011  hours   (5.16E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       4.35e-005       4.9          1000       
   Water     19.1            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.54e+003 hr




                    

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