ChemSpider 2D Image | UO7502000 | C5H4ClN5

UO7502000

  • Molecular FormulaC5H4ClN5
  • Average mass169.572 Da
  • Monoisotopic mass169.015518 Da
  • ChemSpider ID4514474

More details:






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

10310-21-1 [RN]
233-686-7 [EINECS]
2-Amino-6-chloropurine
6-Chlor-3H-purin-2-amin [German] [ACD/IUPAC Name]
6-Chloro-2-purinamine
6-Chloro-3H-purin-2-amine [ACD/IUPAC Name]
6-Chloro-3H-purin-2-amine [French] [ACD/IUPAC Name]
9H-Purin-2-amine, 6-chloro- [ACD/Index Name]
Famciclovir Related Compound F
UO7502000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

83V03P835E [DBID]
MFCD00075252 [DBID]
109789_ALDRICH [DBID]
342300_ALDRICH [DBID]
AIDS024269 [DBID]
AIDS-024269 [DBID]
CCRIS 4693 [DBID]
NSC 29570 [DBID]
NSC29570 [DBID]
UNII:83V03P835E [DBID]
More...

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.827
Molar Refractivity: 41.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 40.61
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.12
ACD/KOC (pH 7.4): 36.47
Polar Surface Area: 80 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 116.8±3.0 dyne/cm
Molar Volume: 95.8±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) =  -0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-007  (Modified Grain method)
    Subcooled liquid VP: 6.01E-006 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):  4795
       log Kow used: -0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54995 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.213E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.23  (KowWin est)
  Log Kaw used:  -6.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2506
   Biowin2 (Non-Linear Model)     :   0.0348
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4829  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3294  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0644
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0606
 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):  0.000801 Pa (6.01E-006 mm Hg)
  Log Koa (Koawin est  ): 6.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00374 
       Octanol/air (Koa) model:  3.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.119 
       Mackay model           :  0.23 
       Octanol/air (Koa) model:  2.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.1645 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.34
      Log Koc:  1.496 

 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: -0.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.573E+004  hours   (2739 days)
    Half-Life from Model Lake : 7.171E+005  hours   (2.988E+004 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       0.0796          1.65         1000       
   Water     50.5            900          1000       
   Soil      49.4            1.8e+003     1000       
   Sediment  0.0974          8.1e+003     0          
     Persistence Time: 702 hr




                    

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