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ChemSpider 2D Image | Xanthine | C5H4N4O2

Xanthine

  • Molecular FormulaC5H4N4O2
  • Average mass152.111 Da
  • Monoisotopic mass152.033432 Da
  • ChemSpider ID1151

More details:

Featured data source
The Merck Index Online

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

1H-Purine-2,6-dione, 3,7-dihydro- [ACD/Index Name]
2,6(1H,3H)-Purinedione
2,6-Dihydroxypurine
200-718-6 [EINECS]
3,7-dihydro-1H-purine-2,6-dione
3,7-dihydropurine-2,6-dione
3,9-dihydro-1H-purine-2,6-dione
69-89-6 [RN]
7H-Purin-2,6-diol [German] [ACD/IUPAC Name]
8733 [Beilstein]
More...

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

1AVZ07U9S7 [DBID]
ZD7700000 [DBID]
16819-86-6,28522-58-9,33669-67-9,42911-15-9,6050-36-8,6053-41-4,69-89-6 [DBID]
AI3-52268 [DBID]
AIDS045525 [DBID]
AIDS-045525 [DBID]
AIDS097636 [DBID]
AIDS-097636 [DBID]
ARONIS008606 [DBID]
bmse000127 [DBID]
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.636
Molar Refractivity: 33.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.81
ACD/LogD (pH 5.5): -0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.55
ACD/LogD (pH 7.4): -0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.46
Polar Surface Area: 87 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 78.3±3.0 dyne/cm
Molar Volume: 92.9±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) =  -1.15
    Log Kow (Exper. database match) =  -0.73
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-010  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  1.528e+004
       log Kow used: -0.73 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  69 mg/L (16 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2092e+005 mg/L
    Wat Sol (Exper. database match) =  69.00
       Exper. Ref:  MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.458E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.73  (exp database)
  Log Kaw used:  -11.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.087
      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)    :   0.2678
   Biowin6 (MITI Non-Linear Model):   0.1486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7407
 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):  3.51E-006 Pa (2.63E-008 mm Hg)
  Log Koa (Koawin est  ): 11.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.856 
       Octanol/air (Koa) model:  0.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.706 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.7654 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.344 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    :  10
      Log Koc:  1.000 

 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: -0.73 (expkow database)

 Volatilization from Water:
    Henry LC:  3.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.936E+010  hours   (8.066E+008 days)
    Half-Life from Model Lake : 2.112E+011  hours   (8.8E+009 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       4.23e-005       4.69         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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