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Search term: KMRDAVBNQQOIRH (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-2-hydroxypropyl 4-(benzyloxy)benzoate | C24H24N4O6

3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-2-hydroxypropyl 4-(benzyloxy)benzoate

  • Molecular FormulaC24H24N4O6
  • Average mass464.471 Da
  • Monoisotopic mass464.169586 Da
  • ChemSpider ID118094

More details:

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

3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-2-hydroxypropyl 4-(benzyloxy)benzoate [ACD/IUPAC Name]
3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-2-hydroxypropyl-4-(benzyloxy)benzoat [German] [ACD/IUPAC Name]
4-(Benzyloxy)benzoate de 3-(1,3-diméthyl-2,6-dioxo-1,2,3,6-tétrahydro-7H-purin-7-yl)-2-hydroxypropyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(phenylmethoxy)-, 2-hydroxy-3-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)propyl ester [ACD/Index Name]
118421-49-1 [RN]
2-HYDROXY-3-(THEOPHYLLINE-7-OL)PROPYL4-BENZYLHYDROXYBENZOATE
3-(1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)-2-hydroxypropyl 4-(benzyloxy)benzoate
4-Benzylhydroxybenzoic acid 2-hydroxy-3-(theophylline-7-ol)propyl ester
82502-10-1 [RN]
871-91-0 [RN]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 725.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.2±3.0 kJ/mol
Flash Point: 392.4±35.7 °C
Index of Refraction: 1.643
Molar Refractivity: 123.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.45
ACD/KOC (pH 5.5): 775.79
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.45
ACD/KOC (pH 7.4): 775.80
Polar Surface Area: 114 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 54.7±7.0 dyne/cm
Molar Volume: 341.9±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  716.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-020  (Modified Grain method)
    Subcooled liquid VP: 2.74E-017 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):  11.09
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1171 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.597E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -18.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1193
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4368  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6180  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1059
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3022
 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):  3.65E-015 Pa (2.74E-017 mm Hg)
  Log Koa (Koawin est  ): 21.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E+008 
       Octanol/air (Koa) model:  2.77E+008 
   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 =  50.1760 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.558 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    :  53.83
      Log Koc:  1.731 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.336E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.401  years  
  Kb Half-Life at pH 7:      94.014  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.486 (BCF = 3.064)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.19E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.431E+017  hours   (1.013E+016 days)
    Half-Life from Model Lake : 2.652E+018  hours   (1.105E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.00349         5.12         1000       
   Water     17.4            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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