ChemSpider 2D Image | MFCD03044047 | C18H23N5O4

MFCD03044047

  • Molecular FormulaC18H23N5O4
  • Average mass373.406 Da
  • Monoisotopic mass373.175018 Da
  • ChemSpider ID2400139

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(methylamino)- [ACD/Index Name]
7-[2-Hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(methylamino)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-[2-Hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(methylamino)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-[2-Hydroxy-3-(2-méthylphénoxy)propyl]-1,3-diméthyl-8-(méthylamino)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD03044047
505081-00-5 [RN]
7-(2-hydroxy-3-(o-tolyloxy)propyl)-1,3-dimethyl-8-(methylamino)-1H-purine-2,6(3H,7H)-dione
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(methylamino)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

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

BAS 03571903 [DBID]
ChemDiv2_004127 [DBID]
EU-0045371 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 613.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 324.7±34.3 °C
Index of Refraction: 1.644
Molar Refractivity: 99.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.55
ACD/KOC (pH 5.5): 302.88
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.56
ACD/KOC (pH 7.4): 303.02
Polar Surface Area: 100 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 273.4±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-017  (Modified Grain method)
    Subcooled liquid VP: 1.93E-014 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):  200.1
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  279.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.55E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.987E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -18.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6813
   Biowin2 (Non-Linear Model)     :   0.4360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2660  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3387  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0764
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2370
 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):  2.57E-012 Pa (1.93E-014 mm Hg)
  Log Koa (Koawin est  ): 20.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+006 
       Octanol/air (Koa) model:  2.67E+007 
   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 =  84.4461 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.520 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    :  11.33
      Log Koc:  1.054 

 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 = -0.134 (BCF = 0.7341)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  8.55E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.323E+017  hours   (5.514E+015 days)
    Half-Life from Model Lake : 1.444E+018  hours   (6.015E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       8.41e-006       3.04         1000       
   Water     31.3            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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