ChemSpider 2D Image | Bosentan Related Compound 1 | C15H10Cl2N4O2

Bosentan Related Compound 1

  • Molecular FormulaC15H10Cl2N4O2
  • Average mass349.172 Da
  • Monoisotopic mass348.018066 Da
  • ChemSpider ID8721097

More details:

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

150728-13-5 [RN]
2,2'-Bipyrimidine, 4,6-dichloro-5-(2-methoxyphenoxy)- [ACD/Index Name]
4,6-Dichlor-5-(2-methoxyphenoxy)-2,2'-bipyrimidin [German] [ACD/IUPAC Name]
4,6-Dichloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidine [ACD/IUPAC Name]
4,6-Dichloro-5-(2-méthoxyphénoxy)-2,2'-bipyrimidine [French] [ACD/IUPAC Name]
Bosentan Related Compound 1
[150728-13-5] [RN]
1-(2,6-Dichlorophenyl)ethanamine [ACD/IUPAC Name]
2-(4,6-dichloro-2-pyrimidin-2-ylpyrimidin-5-yloxy)-1-methoxybenzene
2,2-bipyrimidine, 4,6-dichloro-5-(2-methoxyphenoxy)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H61166
      36/37/38 Alfa Aesar H61166
      H315-H319-H335 Alfa Aesar H61166
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H61166
      Warning Alfa Aesar H61166

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

Density: 1.4±0.1 g/cm3
Boiling Point: 520.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 268.7±32.9 °C
Index of Refraction: 1.617
Molar Refractivity: 86.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.83
ACD/KOC (pH 5.5): 849.79
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.83
ACD/KOC (pH 7.4): 849.79
Polar Surface Area: 70 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 246.1±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-009  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  76.87
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52249 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.146E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -7.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4803
   Biowin2 (Non-Linear Model)     :   0.1848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8981  (months      )
   Biowin4 (Primary Survey Model) :   3.1675  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1341
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3600
 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):  2.99E-005 Pa (2.24E-007 mm Hg)
  Log Koa (Koawin est  ): 10.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  0.00304 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.784 
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  0.196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1981 E-12 cm3/molecule-sec
      Half-Life =     0.704 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.445 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.837 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2264
      Log Koc:  3.355 

 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 = 1.023 (BCF = 10.55)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.19E+006  hours   (1.329E+005 days)
    Half-Life from Model Lake :  3.48E+007  hours   (1.45E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.0129          16.9         1000       
   Water     18.6            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.09e+003 hr

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