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Search term: PYDHGGMSOZPLAK-LKUDQCMEBM
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Inherent Properties, Identifiers and References
ChemSpider ID: 8122970
Empirical Formula: C22H23ClN2O
Molecular Weight: 366.8838
Nominal Mass: 366 Da
Average Mass: 366.8838 Da
Monoisotopic Mass: 366.149891 Da
Systematic Name: 1-[8-(4-chloro-2,6-dimethyl-phenyl)-2-methyl-4-quinolyl]-N-methox​y-propan-1-imine
SMILES: Clc3cc(c(c1cccc2c(cc(nc12)C)\C(=N\OC)CC)c(c3)C)C
InChI: InChI=1/C22H23ClN2O/c1-6-20(25-26-5)19-12-15(4)24-22-17(19)8-7-9-​18(22)21-13(2)10-16(23)11-14(21)3/h7-12H,6H2,1-5H3/b25-20+
InChIKey: PYDHGGMSOZPLAK-LKUDQCMEBM
Std. InChI: InChI=1S/C22H23ClN2O/c1-6-20(25-26-5)19-12-15(4)24-22-17(19)8-7-9​-18(22)21-13(2)10-16(23)11-14(21)3/h7-12H,6H2,1-5H3/b25-20+
Std. InChIKey: PYDHGGMSOZPLAK-LKUDQCMESA-N
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(Details...) ACD/Labs Predicted Properties
ACD/LogP: 6.29 # of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5): ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5): ACD/KOC (pH 7.4):
#H bond acceptors: 3 #H bond donors: 0
#Freely Rotating Bonds: 4 Polar Surface Area: 34.48 Å2
Index of Refraction: 1.582 Molar Refractivity: 107.46 cm3
Molar Volume: 321.9 cm3 Polarizability: 42.6 10-24cm3
Surface Tension: 36.1 dyne/cm Density: 1.13 g/cm3
Flash Point: 238 °C Enthalpy of Vaporization: 70.44 kJ/mol
Boiling Point: 469.9 °C at 760 mmHg Vapour Pressure: 1.49E-08 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.86E-010  (Modified Grain method)
    Subcooled liquid VP: 5.96E-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):  0.004353
       log Kow used: 7.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.717E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.09  (KowWin est)
  Log Kaw used:  -7.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5545
   Biowin2 (Non-Linear Model)     :   0.0769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9572  (months      )
   Biowin4 (Primary Survey Model) :   2.9475  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1493
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3872
 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):  7.95E-006 Pa (5.96E-008 mm Hg)
  Log Koa (Koawin est  ): 14.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.378 
       Octanol/air (Koa) model:  37.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.7097 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.316 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.764E+007
      Log Koc:  7.246 

 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 = 4.693 (BCF = 4.935e+004)
       log Kow used: 7.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.693E+005  hours   (2.372E+004 days)
    Half-Life from Model Lake :  6.21E+006  hours   (2.588E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.0313          6.63         1000       
   Water     1.4             1.44e+003    1000       
   Soil      36.7            2.88e+003    1000       
   Sediment  61.9            1.3e+004     0          
     Persistence Time: 5.25e+003 hr