ChemSpider 2D Image | 2-Amino-8-{(2E)-2-[4-(dimethylamino)benzylidene]hydrazino}-9-pentofuranosyl-1,9-dihydro-6H-purin-6-one | C19H24N8O5

2-Amino-8-{(2E)-2-[4-(dimethylamino)benzylidene]hydrazino}-9-pentofuranosyl-1,9-dihydro-6H-purin-6-one

  • Molecular FormulaC19H24N8O5
  • Average mass444.444 Da
  • Monoisotopic mass444.186981 Da
  • ChemSpider ID7873372

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Amino-8-{(2E)-2-[4-(dimethylamino)benzyliden]hydrazino}-9-pentofuranosyl-3,9-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-8-{(2E)-2-[4-(dimethylamino)benzylidene]hydrazino}-9-pentofuranosyl-1,9-dihydro-6H-purin-6-one
2-Amino-8-{(2E)-2-[4-(dimethylamino)benzylidene]hydrazino}-9-pentofuranosyl-3,9-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-8-{(2E)-2-[4-(diméthylamino)benzylidène]hydrazino}-9-pentofuranosyl-3,9-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-purin-6-one, 2-amino-8-[(2E)-2-[[4-(dimethylamino)phenyl]methylene]hydrazinyl]-1,9-dihydro-9-pentofuranosyl-
6H-Purin-6-one, 2-amino-8-[(2E)-2-[[4-(dimethylamino)phenyl]methylene]hydrazinyl]-3,9-dihydro-9-pentofuranosyl- [ACD/Index Name]
2-amino-8-{(2E)-2-[4-(dimethylamino)benzylidene]hydrazinyl}-9-pentofuranosyl-1,9-dihydro-6H-purin-6-one
8-({(1E)-2-[4-(dimethylamino)phenyl]-1-azavinyl}amino)-2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]hydropurin-6-one

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

A1057/0049554 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 816.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.4±3.0 kJ/mol
Flash Point: 447.7±37.1 °C
Index of Refraction: 1.784
Molar Refractivity: 109.4±0.5 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.06
ACD/KOC (pH 5.5): 35.81
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.09
ACD/KOC (pH 7.4): 37.10
Polar Surface Area: 183 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 76.9±7.0 dyne/cm
Molar Volume: 259.9±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) =  -2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  766.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  337.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-024  (Modified Grain method)
    Subcooled liquid VP: 1.42E-020 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):  1.386e+005
       log Kow used: -2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.700E-029 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.26  (KowWin est)
  Log Kaw used:  -27.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4595
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4334  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2971  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0869
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4217
 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):  1.89E-018 Pa (1.42E-020 mm Hg)
  Log Koa (Koawin est  ): 25.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E+012 
       Octanol/air (Koa) model:  3.46E+012 
   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 = 490.4700 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.701 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  219.4
      Log Koc:  2.341 

 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: -2.26 (estimated)

 Volatilization from Water:
    Henry LC:  9.54E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.294E+026  hours   (5.391E+024 days)
    Half-Life from Model Lake : 1.411E+027  hours   (5.881E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.44e-008       0.522        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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