7H-Purine-6,8-diol C5H4N4O2 structure

C5H4N4O2 structure
Molecular Formula C5H4N4O2
Average mass 152.111 Da
Density 1.9±0.1 g/cm3
Boiling Point 587.1±53.0 °C at 760 mmHg
Flash Point 308.9±30.9 °C
Molar Refractivity 36.6±0.3 cm3
Polarizability 14.5±0.5 10-24cm3
Surface Tension 170.2±3.0 dyne/cm
Molar Volume 78.4±3.0 cm3
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-08707]
    • Safety:

      20/21/22 Novochemy
      [NC-08707]
      20/21/36/37/39 Novochemy
      [NC-08707]
      GHS07; GHS09 Novochemy
      [NC-08707]
      H332; H403 Novochemy
      [NC-08707]
      P309+P311; P211; P242 Novochemy
      [NC-08707]
      R52/53 Novochemy
      [NC-08707]
      Warning Novochemy
      [NC-08707]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 587.1±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 308.9±30.9 °C
Index of Refraction: 1.903
Molar Refractivity: 36.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.70
ACD/LogD (pH 5.5): -3.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 170.2±3.0 dyne/cm
Molar Volume: 78.4±3.0 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) = -3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 448.61 (Adapted Stein & Brown method)
 Melting Pt (deg C): 188.59 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.03E-008 (Modified Grain method)
 Subcooled liquid VP: 5.32E-007 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): 1e+006
 log Kow used: -3.10 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 167 mg/L (20 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 167.00
 Exper. Ref: BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.29E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.061E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -3.10 (KowWin est)
 Log Kaw used: -11.278 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.178
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6751
 Biowin2 (Non-Linear Model) : 0.7003
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8630 (weeks )
 Biowin4 (Primary Survey Model) : 3.6283 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2720
 Biowin6 (MITI Non-Linear Model): 0.1197
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8755
 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): 7.09E-005 Pa (5.32E-007 mm Hg)
 Log Koa (Koawin est ): 8.178
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0423 
 Octanol/air (Koa) model: 3.7E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.604 
 Mackay model : 0.772 
 Octanol/air (Koa) model: 0.00295 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 91.3580 E-12 cm3/molecule-sec
 Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.405 Hrs
 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): 0.688 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 61.67
 Log Koc: 1.790 

 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: -3.10 (estimated)

 Volatilization from Water:
 Henry LC: 1.29E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.598E+009 hours (2.332E+008 days)
 Half-Life from Model Lake : 6.106E+010 hours (2.544E+009 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 9.44e-006 2.76 1000 
 Water 39 360 1000 
 Soil 60.9 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 579 hr




 

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