ChemSpider 2D Image | MFCD02231654 | C18H23N5O4

MFCD02231654

  • Molecular FormulaC18H23N5O4
  • Average mass373.406 Da
  • Monoisotopic mass373.175018 Da
  • ChemSpider ID2603256

More details:






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

1H-Purine-2,6-dione, 7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-8-[(2-phenylethyl)amino]- [ACD/Index Name]
7-(2,3-Dihydroxypropyl)-1,3-dimethyl-8-[(2-phenylethyl)amino]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(2,3-Dihydroxypropyl)-1,3-dimethyl-8-[(2-phenylethyl)amino]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(2,3-Dihydroxypropyl)-1,3-diméthyl-8-[(2-phényléthyl)amino]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD02231654
335403-82-2 [RN]
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-[(2-phenylethyl)amino]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
7-(2,3-Dihydroxy-propyl)-1,3-dimethyl-8-phenethylamino-3,7-dihydro-purine-2,6-dione
Benzoic acid, 4-(aminomethyl)- (9CI)

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

Density: 1.4±0.1 g/cm3
Boiling Point: 648.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 345.7±34.3 °C
Index of Refraction: 1.666
Molar Refractivity: 98.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.33
ACD/KOC (pH 5.5): 115.27
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.33
ACD/KOC (pH 7.4): 115.29
Polar Surface Area: 111 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 58.2±7.0 dyne/cm
Molar Volume: 265.9±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-019  (Modified Grain method)
    Subcooled liquid VP: 3.95E-016 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):  716
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1738.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.369E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -18.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8362
   Biowin2 (Non-Linear Model)     :   0.6013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3959  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1504
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1960
 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):  5.27E-014 Pa (3.95E-016 mm Hg)
  Log Koa (Koawin est  ): 19.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.7E+007 
       Octanol/air (Koa) model:  7.29E+006 
   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 =  70.5154 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.820 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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.614E+017  hours   (6.725E+015 days)
    Half-Life from Model Lake : 1.761E+018  hours   (7.336E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00043         3.64         1000       
   Water     41.4            900          1000       
   Soil      58.5            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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