Bookmark and Share
1 hit(s) found in 0.06 seconds
Search term: RWZOWPOCSGGXAN-UHFFFAOYAQ
Found by InChIKey (full match)
Please login to be able to add spectra, identifiers, links and publications.
  • Comments
  • Image
  • Spectrum
  • CIF
  • Identifier
  • Description
  • Add:
Inherent Properties, Identifiers and References
ChemSpider ID: 2838470
Empirical Formula: C15H10ClN3O3
Molecular Weight: 315.7112
Nominal Mass: 315 Da
Average Mass: 315.7112 Da
Monoisotopic Mass: 315.041069 Da
Systematic Name: 3-(2-chlorophenyl)-5-(3-methyl-4-nitro-phenyl)-1,2,4-oxadiazole
SMILES: [O-][N+](=O)c3ccc(c1nc(no1)c2c(Cl)cccc2)cc3C
InChI: InChI=1/C15H10ClN3O3/c1-9-8-10(6-7-13(9)19(20)21)15-17-14(18-22-1​5)11-4-2-3-5-12(11)16/h2-8H,1H3
InChIKey: RWZOWPOCSGGXAN-UHFFFAOYAQ
Std. InChI:
Std. InChIKey: -
Associated Data Sources and Commercial Suppliers Filter
Patents
PubMed Articles
(Details...) ACD/Labs Predicted Properties
ACD/LogP: 4.74 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 4.74 ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 5.5): 2370.15 ACD/BCF (pH 7.4): 2370.15
ACD/KOC (pH 5.5): 9062.77 ACD/KOC (pH 7.4): 9062.77
#H bond acceptors: 6 #H bond donors: 0
#Freely Rotating Bonds: 3 Polar Surface Area: 84.74 Å2
Index of Refraction: 1.616 Molar Refractivity: 80.18 cm3
Molar Volume: 229.3 cm3 Polarizability: 31.78 10-24cm3
Surface Tension: 55.2 dyne/cm Density: 1.376 g/cm3
Flash Point: 255.5 °C Enthalpy of Vaporization: 73.8 kJ/mol
Boiling Point: 498.9 °C at 760 mmHg Vapour Pressure: 1.35E-09 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-009  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  0.9311
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0889 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.128E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -7.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1645
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0504  (months      )
   Biowin4 (Primary Survey Model) :   3.0500  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3096
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8200
 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):  3.77E-005 Pa (2.83E-007 mm Hg)
  Log Koa (Koawin est  ): 11.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0795 
       Octanol/air (Koa) model:  0.244 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.742 
       Mackay model           :  0.864 
       Octanol/air (Koa) model:  0.951 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2302 E-12 cm3/molecule-sec
      Half-Life =     1.717 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.374E+004
      Log Koc:  4.641 

 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 = 2.580 (BCF = 380.2)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.327E+006  hours   (9.697E+004 days)
    Half-Life from Model Lake : 2.539E+007  hours   (1.058E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.0099          41.2         1000       
   Water     8.19            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  4.6             1.3e+004     0          
     Persistence Time: 2.97e+003 hr