Bookmark and Share
1 hit(s) found in 0.11 seconds
Search term: HLPWWDYLVBRQHZ-UHFFFAOYAP
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: 2843851
Empirical Formula: C21H13Cl4NO4
Molecular Weight: 485.1442
Nominal Mass: 483 Da
Average Mass: 485.1442 Da
Monoisotopic Mass: 482.959869 Da
Systematic Name: bis[(2,6-dichlorophenyl)methyl] pyridine-2,6-dicarboxylate
SMILES: O=C(OCc1c(Cl)cccc1Cl)c3nc(C(=O)OCc2c(Cl)cccc2Cl)ccc3
InChI: InChI=1/C21H13Cl4NO4/c22-14-4-1-5-15(23)12(14)10-29-20(27)18-8-3-​9-19(26-18)21(28)30-11-13-16(24)6-2-7-17(13)25/h1-9H,10-11H2
InChIKey: HLPWWDYLVBRQHZ-UHFFFAOYAP
Std. InChI: InChI=1S/C21H13Cl4NO4/c22-14-4-1-5-15(23)12(14)10-29-20(27)18-8-3​-9-19(26-18)21(28)30-11-13-16(24)6-2-7-17(13)25/h1-9H,10-11H2
Std. InChIKey: HLPWWDYLVBRQHZ-UHFFFAOYSA-N
Associated Data Sources and Commercial Suppliers Filter
Patents
PubMed Articles
(Details...) ACD/Labs Predicted Properties
ACD/LogP: 6.51 # of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): 6.51 ACD/LogD (pH 7.4): 6.51
ACD/BCF (pH 5.5): 52004.12 ACD/BCF (pH 7.4): 52004.12
ACD/KOC (pH 5.5): 82665 ACD/KOC (pH 7.4): 82665
#H bond acceptors: 5 #H bond donors: 0
#Freely Rotating Bonds: 8 Polar Surface Area: 65.49 Å2
Index of Refraction: 1.629 Molar Refractivity: 116.44 cm3
Molar Volume: 327.6 cm3 Polarizability: 46.16 10-24cm3
Surface Tension: 56.6 dyne/cm Density: 1.48 g/cm3
Flash Point: 326.8 °C Enthalpy of Vaporization: 91.46 kJ/mol
Boiling Point: 616.7 °C at 760 mmHg Vapour Pressure: 3.87E-15 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.68E-011  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  0.009213
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.078366 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.014E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -10.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0193
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3669  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9256  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0900
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6618
 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):  1.36E-006 Pa (1.02E-008 mm Hg)
  Log Koa (Koawin est  ): 16.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21 
       Octanol/air (Koa) model:  7.23E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3786 E-12 cm3/molecule-sec
      Half-Life =     1.989 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.392E+005
      Log Koc:  5.643 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.529E-001  L/mol-sec
  Kb Half-Life at pH 8:      31.721  days   
  Kb Half-Life at pH 7:     317.214  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.795 (BCF = 6240)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.243E+009  hours   (9.345E+007 days)
    Half-Life from Model Lake : 2.447E+010  hours   (1.019E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       7.98e-005       47.7         1000       
   Water     1.4             4.32e+003    1000       
   Soil      63.4            8.64e+003    1000       
   Sediment  35.2            3.89e+004    0          
     Persistence Time: 1.24e+004 hr