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Search term: PYUACMLYLXROQH-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 8-(2-Isopropylidenehydrazino)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione | C11H16N6O2

8-(2-Isopropylidenehydrazino)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC11H16N6O2
  • Average mass264.284 Da
  • Monoisotopic mass264.133484 Da
  • ChemSpider ID643674

More details:






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

1,3,7-trimethyl-8-[2-(1-methylethylidene)hydrazino]-3,7-dihydro-1H-purine-2,6-dione
1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-8-[2-(1-methylethylidene)hydrazinyl]- [ACD/Index Name]
8-(2-Isopropylidenehydrazino)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(2-Isopropylidènehydrazino)-1,3,7-triméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-(2-Isopropylidenhydrazino)-1,3,7-trimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3,7-trimethyl-8-(2-propan-2-ylidenehydrazinyl)purine-2,6-dione
1,3,7-trimethyl-8-[2-(propan-2-ylidene)hydrazinyl]-3,7-dihydro-1H-purine-2,6-dione
120830-74-2 [RN]

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

. [DBID]
ZINC00159309 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 450.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 226.0±31.5 °C
Index of Refraction: 1.660
Molar Refractivity: 69.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.34
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.76
ACD/KOC (pH 5.5): 105.69
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.86
ACD/KOC (pH 7.4): 107.94
Polar Surface Area: 83 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 189.5±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-010  (Modified Grain method)
    Subcooled liquid VP: 2.59E-008 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):  1511
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  586.1 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 :   5.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.961E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -11.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6217
   Biowin2 (Non-Linear Model)     :   0.3221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6151  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4664  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0721
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4382
 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):  3.45E-006 Pa (2.59E-008 mm Hg)
  Log Koa (Koawin est  ): 12.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.869 
       Octanol/air (Koa) model:  2.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.5858 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.326 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.29
      Log Koc:  1.212 

 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 = 0.305 (BCF = 2.019)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.597E+010  hours   (6.654E+008 days)
    Half-Life from Model Lake : 1.742E+011  hours   (7.259E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       3.54e-005       6.65         1000       
   Water     36.3            900          1000       
   Soil      63.6            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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