ChemSpider 2D Image | Arprinocid | C12H9ClFN5


  • Molecular FormulaC12H9ClFN5
  • Average mass277.685 Da
  • Monoisotopic mass277.053040 Da
  • ChemSpider ID37936

More details:

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

55779-18-5 [RN]
9-(2-Chlor-6-fluorbenzyl)-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-(2-Chloro-6-fluorobenzyl)-9H-purin-6-amine [ACD/IUPAC Name]
9-(2-Chloro-6-fluorobenzyl)-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-purin-6-amine, 9-[(2-chloro-6-fluorophenyl)methyl]- [ACD/Index Name]
Arprinocida [Spanish] [INN]
Arprinocidum [Latin]

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

AIDS008310 [DBID]
AIDS-008310 [DBID]
D02987 [DBID]
MK 302 [DBID]
MK-302 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 504.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 259.0±32.9 °C
Index of Refraction: 1.732
Molar Refractivity: 69.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.63
ACD/KOC (pH 5.5): 407.41
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 33.03
ACD/KOC (pH 7.4): 425.36
Polar Surface Area: 70 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 59.0±7.0 dyne/cm
Molar Volume: 174.2±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-009  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  155.1
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13970 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.138E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -11.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6108
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8370  (months      )
   Biowin4 (Primary Survey Model) :   3.1868  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2627
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3285
 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):  3.81E-005 Pa (2.86E-007 mm Hg)
  Log Koa (Koawin est  ): 13.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0787 
       Octanol/air (Koa) model:  13.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.74 
       Mackay model           :  0.863 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.0273 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.801 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3685
      Log Koc:  3.566 

 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 = 1.128 (BCF = 13.43)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.292E+009  hours   (3.872E+008 days)
    Half-Life from Model Lake : 1.014E+011  hours   (4.224E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       3.18e-006       1.26         1000       
   Water     16.4            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  0.111           1.3e+004     0          
     Persistence Time: 2.25e+003 hr


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