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Search term: MF = 'C_{23}H_{26}ClNO'
ChemSpider 2D Image | 5-Chloro-2,8-dimethyl-4-[(pentamethylbenzyl)oxy]quinoline | C23H26ClNO

5-Chloro-2,8-dimethyl-4-[(pentamethylbenzyl)oxy]quinoline

  • Molecular FormulaC23H26ClNO
  • Average mass367.912 Da
  • Monoisotopic mass367.170288 Da
  • ChemSpider ID2075581

More details:

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

5-Chlor-2,8-dimethyl-4-[(pentamethylbenzyl)oxy]chinolin [German] [ACD/IUPAC Name]
5-chloro-2,8-dimethyl-4-[(2,3,4,5,6-pentamethylbenzyl)oxy]quinoline
5-Chloro-2,8-diméthyl-4-[(pentaméthylbenzyl)oxy]quinoléine [French] [ACD/IUPAC Name]
5-Chloro-2,8-dimethyl-4-[(pentamethylbenzyl)oxy]quinoline [ACD/IUPAC Name]
Quinoline, 5-chloro-2,8-dimethyl-4-[(2,3,4,5,6-pentamethylphenyl)methoxy]- [ACD/Index Name]

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

Maybridge1_000577 [DBID]
ZINC03046285 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 501.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 257.3±28.7 °C
Index of Refraction: 1.600
Molar Refractivity: 112.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.03
ACD/LogD (pH 5.5): 6.45
ACD/BCF (pH 5.5): 33127.44
ACD/KOC (pH 5.5): 39361.64
ACD/LogD (pH 7.4): 7.07
ACD/BCF (pH 7.4): 138845.98
ACD/KOC (pH 7.4): 164975.20
Polar Surface Area: 22 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 327.4±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) =  8.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-009  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  0.000319
       log Kow used: 8.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-009  atm-m3/mole
   Group Method:   2.87E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.384E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.41  (KowWin est)
  Log Kaw used:  -6.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9046
   Biowin2 (Non-Linear Model)     :   0.8866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5974  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7490  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0782
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2842
 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):  2.01E-005 Pa (1.51E-007 mm Hg)
  Log Koa (Koawin est  ): 15.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  318 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.843 
       Mackay model           :  0.923 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.1255 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.051 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.883 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.998E+006
      Log Koc:  6.477 

 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 = 2.883 (BCF = 763)
       log Kow used: 8.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.913E+004  hours   (1630 days)
    Half-Life from Model Lake : 4.271E+005  hours   (1.779E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00803         2.1          1000       
   Water     0.733           4.32e+003    1000       
   Soil      40.9            8.64e+003    1000       
   Sediment  58.3            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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