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ChemSpider 2D Image | 8-Chlorocaffeine | C8H9ClN4O2

8-Chlorocaffeine

  • Molecular FormulaC8H9ClN4O2
  • Average mass228.636 Da
  • Monoisotopic mass228.041397 Da
  • ChemSpider ID19781

More details:

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

8-Chlorocaffeine
1H-Purine-2,6-dione, 8-chloro-3,7-dihydro-1,3,7-trimethyl- [ACD/Index Name]
225-552-1 [EINECS]
297FVR09D5
4921-49-7 [RN]
4921-53-3 [RN]
8-Chlor-1,3,7-trimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-Chloro-1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione
8-Chloro-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-Chloro-1,3,7-triméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
More...

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

AB-323/25048559 [DBID]
BRN 0232628 [DBID]
NSC 6277 [DBID]
NSC6277 [DBID]
ZINC00330576 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 425.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 211.1±31.5 °C
Index of Refraction: 1.697
Molar Refractivity: 55.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.37
ACD/KOC (pH 5.5): 115.93
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.37
ACD/KOC (pH 7.4): 115.93
Polar Surface Area: 58 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 57.7±7.0 dyne/cm
Molar Volume: 142.7±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):  449.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.67E-009  (Modified Grain method)
    Subcooled liquid VP: 5.05E-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):  6407
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  773.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.541E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -8.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4563
   Biowin2 (Non-Linear Model)     :   0.0950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4873  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0393
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1951
 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):  6.73E-005 Pa (5.05E-007 mm Hg)
  Log Koa (Koawin est  ): 9.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0446 
       Octanol/air (Koa) model:  0.00143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.617 
       Mackay model           :  0.781 
       Octanol/air (Koa) model:  0.103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2512 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.355 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.699 (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: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.341E+007  hours   (1.392E+006 days)
    Half-Life from Model Lake : 3.644E+008  hours   (1.519E+007 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       0.00113         6.71         1000       
   Water     42.6            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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