ChemSpider 2D Image | N-[4-(Benzyloxy)phenyl]-3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanamide | C23H23N5O4

N-[4-(Benzyloxy)phenyl]-3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanamide

  • Molecular FormulaC23H23N5O4
  • Average mass433.460 Da
  • Monoisotopic mass433.175018 Da
  • ChemSpider ID4995055

More details:

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

7H-Purine-7-propanamide, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-N-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
N-[4-(Benzyloxy)phenyl]-3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanamid [German] [ACD/IUPAC Name]
N-[4-(Benzyloxy)phenyl]-3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanamide [ACD/IUPAC Name]
N-[4-(Benzyloxy)phényl]-3-(1,3-diméthyl-2,6-dioxo-1,2,3,6-tétrahydro-7H-purin-7-yl)propanamide [French] [ACD/IUPAC Name]
3-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))-N-[4-(phenylmethoxy)phenyl]propanamide
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)propanamide
887683-99-0 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD07398049
N-(4-Benzyloxy-phenyl)-3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-propionamide

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

ASN 13314379 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.655
    Molar Refractivity: 119.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 79.64
    ACD/KOC (pH 5.5): 798.80
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 79.64
    ACD/KOC (pH 7.4): 798.84
    Polar Surface Area: 97 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 54.0±7.0 dyne/cm
    Molar Volume: 326.9±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  742.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-018  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  9.302
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.080177 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.986E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -18.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0113
   Biowin2 (Non-Linear Model)     :   0.9732
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1509  (months      )
   Biowin4 (Primary Survey Model) :   3.5098  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1294
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4044
 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):  1.63E-012 Pa (1.22E-014 mm Hg)
  Log Koa (Koawin est  ): 20.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+006 
       Octanol/air (Koa) model:  1.58E+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 =  45.5784 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.816 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    :  1836
      Log Koc:  3.264 

 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 = 1.382 (BCF = 24.08)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.416E+016  hours   (2.673E+015 days)
    Half-Life from Model Lake : 6.999E+017  hours   (2.916E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       2.02e-005       5.63         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  0.162           1.3e+004     0          
     Persistence Time: 2.52e+003 hr

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