ChemSpider 2D Image | 2-[3-Benzyl-7-(2-methoxyethyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl]acetohydrazide | C17H20N6O4

2-[3-Benzyl-7-(2-methoxyethyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl]acetohydrazide

  • Molecular FormulaC17H20N6O4
  • Average mass372.379 Da
  • Monoisotopic mass372.154602 Da
  • ChemSpider ID3019574

More details:






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

1H-Purine-1-acetic acid, 2,3,6,7-tetrahydro-7-(2-methoxyethyl)-2,6-dioxo-3-(phenylmethyl)-, hydrazide [ACD/Index Name]
2-[3-Benzyl-7-(2-methoxyethyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl]acetohydrazid [German] [ACD/IUPAC Name]
2-[3-Benzyl-7-(2-methoxyethyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl]acetohydrazide [ACD/IUPAC Name]
2-[3-Benzyl-7-(2-méthoxyéthyl)-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-1-yl]acétohydrazide [French] [ACD/IUPAC Name]
730950-17-1 [RN]
MFCD04621539 [MDL number]

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

ZINC03278151 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.679
Molar Refractivity: 96.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.27
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.30
ACD/LogD (pH 7.4): 0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.35
Polar Surface Area: 123 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 63.3±7.0 dyne/cm
Molar Volume: 256.7±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) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-016  (Modified Grain method)
    Subcooled liquid VP: 3.31E-013 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):  253.6
       log Kow used: -0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5541e+005 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 :   5.68E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.333E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -19.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3510
   Biowin2 (Non-Linear Model)     :   0.0197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3896  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3056  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6249
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2155
 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):  4.41E-011 Pa (3.31E-013 mm Hg)
  Log Koa (Koawin est  ): 19.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8E+004 
       Octanol/air (Koa) model:  8.99E+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 =  46.3202 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.771 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    :  24.02
      Log Koc:  1.381 

 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: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.989E+018  hours   (8.288E+016 days)
    Half-Life from Model Lake :  2.17E+019  hours   (9.042E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.82e-008       5.54         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr




                    

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