ChemSpider 2D Image | 7-(2-Anilinoethyl)-8-hydrazino-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C15H19N7O2

7-(2-Anilinoethyl)-8-hydrazino-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC15H19N7O2
  • Average mass329.357 Da
  • Monoisotopic mass329.160034 Da
  • ChemSpider ID667187

More details:

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

1H-Purine-2,6-dione, 8-hydrazinyl-3,7-dihydro-1,3-dimethyl-7-[2-(phenylamino)ethyl]- [ACD/Index Name]
7-(2-Anilinoethyl)-8-hydrazino-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(2-Anilinoethyl)-8-hydrazino-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(2-Anilinoéthyl)-8-hydrazino-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
318271-90-8 [RN]
7-(2-anilinoethyl)-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
8-Hydrazino-1,3-dimethyl-7-(2-phenylamino-ethyl)-3,7-dihydro-purine-2,6-dione
8-hydrazinyl-1,3-dimethyl-7-[2-(phenylamino)ethyl]-3,7-dihydro-1H-purine-2,6-dione

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

BAS 00924896 [DBID]
ZINC00236683 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 617.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.6±3.0 kJ/mol
    Flash Point: 327.2±34.3 °C
    Index of Refraction: 1.716
    Molar Refractivity: 88.3±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.99
    ACD/LogD (pH 5.5): 1.12
    ACD/BCF (pH 5.5): 4.10
    ACD/KOC (pH 5.5): 92.60
    ACD/LogD (pH 7.4): 1.17
    ACD/BCF (pH 7.4): 4.56
    ACD/KOC (pH 7.4): 103.13
    Polar Surface Area: 109 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 63.5±7.0 dyne/cm
    Molar Volume: 224.6±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-013  (Modified Grain method)
    Subcooled liquid VP: 7.05E-011 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):  1712
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3558.9 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 :   3.98E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.860E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -18.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4851
   Biowin2 (Non-Linear Model)     :   0.1448
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3584  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6576
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1921
 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):  9.4E-009 Pa (7.05E-011 mm Hg)
  Log Koa (Koawin est  ): 19.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  319 
       Octanol/air (Koa) model:  9.53E+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 =  92.6060 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.386 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    :  333.5
      Log Koc:  2.523 

 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: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.67E+017  hours   (1.112E+016 days)
    Half-Life from Model Lake : 2.912E+018  hours   (1.214E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.18e-009       2.77         1000       
   Water     42.6            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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