ChemSpider 2D Image | Pocapavir | C21H17Cl3O3

Pocapavir

  • Molecular FormulaC21H17Cl3O3
  • Average mass423.717 Da
  • Monoisotopic mass422.024323 Da
  • ChemSpider ID1411

More details:

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

1,3-Dichlor-2-({4-[(2-chlor-4-methoxyphenoxy)methyl]benzyl}oxy)benzol [German] [ACD/IUPAC Name]
1,3-Dichloro-2-({4-[(2-chloro-4-methoxyphenoxy)methyl]benzyl}oxy)benzene [ACD/IUPAC Name]
1,3-Dichloro-2-({4-[(2-chloro-4-méthoxyphénoxy)méthyl]benzyl}oxy)benzène [French] [ACD/IUPAC Name]
146949-21-5 [RN]
2-chloro-1-({4-[(2,6-dichlorophenoxy)methyl]phenyl}methoxy)-4-methoxybenzene
Benzene, 1-((2-chloro-4-methoxyphenoxy)methyl)-4-((2,6-dichlorophenoxy)methyl)-
Benzene, 1-[(2-chloro-4-methoxyphenoxy)methyl]-4-[(2,6-dichlorophenoxy)methyl]- [ACD/Index Name]
Pocapavir [INN]
Pocapavir [Spanish] [INN]
Pocapavir [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4ILA3VOV97 [DBID]
9602 [DBID]
AIDS184363 [DBID]
AIDS-184363 [DBID]
Sch 48973 [DBID]
Sch-48973 [DBID]
UNII:4ILA3VOV97 [DBID]
UNII-4ILA3VOV97 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 541.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 176.5±28.8 °C
    Index of Refraction: 1.606
    Molar Refractivity: 109.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.20
    ACD/LogD (pH 5.5): 7.00
    ACD/BCF (pH 5.5): 122945.23
    ACD/KOC (pH 5.5): 153035.95
    ACD/LogD (pH 7.4): 7.00
    ACD/BCF (pH 7.4): 122945.23
    ACD/KOC (pH 7.4): 153035.95
    Polar Surface Area: 28 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 318.7±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) =  7.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-009  (Modified Grain method)
    Subcooled liquid VP: 7.87E-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):  0.000726
       log Kow used: 7.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5748e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-009  atm-m3/mole
   Group Method:   2.94E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.680E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.58  (KowWin est)
  Log Kaw used:  -6.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3943
   Biowin2 (Non-Linear Model)     :   0.0903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4686  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9717  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0270
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8852
 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):  1.05E-005 Pa (7.87E-008 mm Hg)
  Log Koa (Koawin est  ): 14.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.286 
       Octanol/air (Koa) model:  77.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.912 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0456 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.918E+006
      Log Koc:  6.283 

 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 = 4.009 (BCF = 1.021e+004)
       log Kow used: 7.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4101  hours   (170.9 days)
    Half-Life from Model Lake : 4.492E+004  hours   (1871 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.0226          7.77         1000       
   Water     0.728           4.32e+003    1000       
   Soil      43.3            8.64e+003    1000       
   Sediment  56              3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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