ChemSpider 2D Image | 2'-[(3-Chlorobenzoyl)amino]-2'-deoxyadenosine | C17H17ClN6O4

2'-[(3-Chlorobenzoyl)amino]-2'-deoxyadenosine

  • Molecular FormulaC17H17ClN6O4
  • Average mass404.808 Da
  • Monoisotopic mass404.099976 Da
  • ChemSpider ID8561967

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2'-[(3-Chlorbenzoyl)amino]-2'-desoxyadenosin [German] [ACD/IUPAC Name]
2'-[(3-Chlorobenzoyl)amino]-2'-deoxyadenosine [ACD/IUPAC Name]
2'-[(3-Chlorobenzoyl)amino]-2'-désoxyadénosine [French] [ACD/IUPAC Name]
Adenosine, 2'-[(3-chlorobenzoyl)amino]-2'-deoxy- [ACD/Index Name]

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: 1.807
Molar Refractivity: 97.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.25
ACD/KOC (pH 5.5): 40.40
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.29
ACD/KOC (pH 7.4): 41.85
Polar Surface Area: 148 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 80.3±7.0 dyne/cm
Molar Volume: 226.1±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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  708.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-021  (Modified Grain method)
    Subcooled liquid VP: 9E-018 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):  89.1
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.49E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.431E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -26.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3189
   Biowin2 (Non-Linear Model)     :   0.0057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2201  (months      )
   Biowin4 (Primary Survey Model) :   3.4446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0448
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7924
 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):  1.2E-015 Pa (9E-018 mm Hg)
  Log Koa (Koawin est  ): 26.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E+009 
       Octanol/air (Koa) model:  6.84E+013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.4290 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (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: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.906E+024  hours   (3.294E+023 days)
    Half-Life from Model Lake : 8.625E+025  hours   (3.594E+024 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       4.07e-010       1.05         1000       
   Water     48.3            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  0.0954          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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