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Search term: OSAJECODAHHNIU-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 3,3'-(1-Oxo-1,3-propanediyl)bis(6-chloro-1,3-benzoxazol-2(3H)-one) | C17H10Cl2N2O5

3,3'-(1-Oxo-1,3-propanediyl)bis(6-chloro-1,3-benzoxazol-2(3H)-one)

  • Molecular FormulaC17H10Cl2N2O5
  • Average mass393.178 Da
  • Monoisotopic mass391.996674 Da
  • ChemSpider ID1068249

More details:

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

2(3H)-Benzoxazolone, 3,3'-(1-oxo-1,3-propanediyl)bis[6-chloro- [ACD/Index Name]
3,3'-(1-Oxo-1,3-propandiyl)bis(6-chlor-1,3-benzoxazol-2(3H)-on) [German] [ACD/IUPAC Name]
3,3'-(1-Oxo-1,3-propanediyl)bis(6-chloro-1,3-benzoxazol-2(3H)-one) [ACD/IUPAC Name]
3,3'-(1-Oxo-1,3-propanediyl)bis(6-chloro-1,3-benzoxazol-2(3H)-one) [French] [ACD/IUPAC Name]
3,3'-(1-oxopropane-1,3-diyl)bis(6-chloro-1,3-benzoxazol-2(3H)-one)
6-chloro-3-[3-(6-chloro-2-oxo(3-hydrobenzoxazol-3-yl))propanoyl]-3-hydrobenzoxazol-2-one

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

A2563/0109185 [DBID]
TimTec1_002718 [DBID]
ZINC01087784 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 566.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 296.5±32.9 °C
Index of Refraction: 1.673
Molar Refractivity: 90.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 577.82
ACD/KOC (pH 5.5): 3299.86
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 577.82
ACD/KOC (pH 7.4): 3299.86
Polar Surface Area: 76 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 69.4±3.0 dyne/cm
Molar Volume: 241.9±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-013  (Modified Grain method)
    Subcooled liquid VP: 1.14E-010 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):  165.9
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51884 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imides
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.076E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -9.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3461
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9038  (months      )
   Biowin4 (Primary Survey Model) :   3.2081  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3517
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0357
 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):  1.52E-008 Pa (1.14E-010 mm Hg)
  Log Koa (Koawin est  ): 10.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  197 
       Octanol/air (Koa) model:  0.0171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.578 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.0567 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.166 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   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    :  142.8
      Log Koc:  2.155 

 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 = 0.480 (BCF = 3.017)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.756E+007  hours   (4.065E+006 days)
    Half-Life from Model Lake : 1.064E+009  hours   (4.435E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.0957          2.28         1000       
   Water     39.6            1.44e+003    1000       
   Soil      60.2            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 969 hr

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