ChemSpider 2D Image | 4-Chloro-6,7-dimethoxyquinoline | C11H10ClNO2

4-Chloro-6,7-dimethoxyquinoline

  • Molecular FormulaC11H10ClNO2
  • Average mass223.656 Da
  • Monoisotopic mass223.040009 Da
  • ChemSpider ID404511

More details:

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

35654-56-9 [RN]
4-Chloro-6,7-dimethoxyquinoline [ACD/IUPAC Name]
(4-(Morpholine-4-carbonyl)phenyl)boronic acid
[35654-56-9] [RN]
4-Chloro-6,7-dimethoxyquinazoline [ACD/IUPAC Name]
4-Chloro-6,7-dimethoxy-quinoline
4-Chloro-6,7-Dimethoxyquinoline (en)
4-chloro-6,7-dimethoxyquioline
4-Chloro-6,7-dimethoxyquizoline
6,7-Dimethoxy-4-chloroquinoline
More...

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

MFCD07778437 [DBID]
CCRIS 4693 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 325.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 150.5±26.5 °C
Index of Refraction: 1.600
Molar Refractivity: 60.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 72.59
ACD/KOC (pH 5.5): 741.66
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.60
ACD/KOC (pH 7.4): 762.18
Polar Surface Area: 31 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 176.7±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000438 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):  275.6
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  558.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-009  atm-m3/mole
   Group Method:   8.68E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.880E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -7.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7225
   Biowin2 (Non-Linear Model)     :   0.9100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3821  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5139  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4771
   Biowin6 (MITI Non-Linear Model):   0.2718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2490
 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):  0.0584 Pa (0.000438 mm Hg)
  Log Koa (Koawin est  ): 9.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.14E-005 
       Octanol/air (Koa) model:  0.000908 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00185 
       Mackay model           :  0.00409 
       Octanol/air (Koa) model:  0.0677 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.8112 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.477 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1571
      Log Koc:  3.196 

 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 = 1.173 (BCF = 14.88)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1010  hours   (42.1 days)
    Half-Life from Model Lake : 1.115E+004  hours   (464.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.245           4.95         1000       
   Water     24              900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.174           8.1e+003     0          
     Persistence Time: 923 hr

Click to predict properties on the Chemicalize site


Advertisement