ChemSpider 2D Image | MFCD02668321 | C23H22N6O4

MFCD02668321

  • Molecular FormulaC23H22N6O4
  • Average mass446.459 Da
  • Monoisotopic mass446.170258 Da
  • ChemSpider ID7891923

  • Double-bond stereo - Double-bond stereo

More details:

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

7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, 2-[(1E)-[3-(phenylmethoxy)phenyl]methylene]hydrazide [ACD/Index Name]
MFCD02668321
N'-{(E)-[3-(Benzyloxy)phenyl]methylen}-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetohydrazid [German] [ACD/IUPAC Name]
N'-{(E)-[3-(Benzyloxy)phenyl]methylene}-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetohydrazide [ACD/IUPAC Name]
N'-{(E)-[3-(Benzyloxy)phényl]méthylène}-2-(1,3-diméthyl-2,6-dioxo-1,2,3,6-tétrahydro-7H-purin-7-yl)acétohydrazide [French] [ACD/IUPAC Name]
N'-{(E)-[3-(benzyloxy)phenyl]methylidene}-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetohydrazide
(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-acetic acid (3-benzyloxy-benzylidene)-hydrazide
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
496772-38-4 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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    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: 1.664
    Molar Refractivity: 123.0±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 89.97
    ACD/KOC (pH 5.5): 871.71
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 89.97
    ACD/KOC (pH 7.4): 871.70
    Polar Surface Area: 109 Å2
    Polarizability: 48.7±0.5 10-24cm3
    Surface Tension: 55.8±7.0 dyne/cm
    Molar Volume: 331.5±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  759.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-018  (Modified Grain method)
    Subcooled liquid VP: 4.27E-015 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):  9.194
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.626E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -18.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7950
   Biowin2 (Non-Linear Model)     :   0.6718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1764  (months      )
   Biowin4 (Primary Survey Model) :   3.2856  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3539
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1706
 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):  5.69E-013 Pa (4.27E-015 mm Hg)
  Log Koa (Koawin est  ): 21.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E+006 
       Octanol/air (Koa) model:  4.37E+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 =  88.9831 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.442 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    :  3386
      Log Koc:  3.530 

 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 = 1.312 (BCF = 20.53)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.209E+017  hours   (9.205E+015 days)
    Half-Life from Model Lake :  2.41E+018  hours   (1.004E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       1.84e-005       2.88         1000       
   Water     13.5            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.143           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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