ChemSpider 2D Image | 2-Chloro-3-quinolinecarbaldehyde | C10H6ClNO

2-Chloro-3-quinolinecarbaldehyde

  • Molecular FormulaC10H6ClNO
  • Average mass191.614 Da
  • Monoisotopic mass191.013794 Da
  • ChemSpider ID602013

More details:

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

2-Chlor-3-chinolincarbaldehyd [German] [ACD/IUPAC Name]
2-Chloro-3-quinoléinecarbaldéhyde [French] [ACD/IUPAC Name]
2-Chloro-3-quinolinecarbaldehyde [ACD/IUPAC Name]
2-Chloro-3-quinolinecarboxaldehyde
2-chloroquinoline-3-carbaldehyde
2-chloroquinoline-3-carbaldehyde; 2-chloro-3-formylquinoline
3-Quinolinecarboxaldehyde, 2-chloro- [ACD/Index Name]
73568-25-9 [RN]
[73568-25-9] [RN]
112632-96-9 [RN]
More...

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

MFCD00130079 [DBID]
390119_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00061503 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 335.8±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 156.9±22.3 °C
Index of Refraction: 1.693
Molar Refractivity: 53.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.42
ACD/KOC (pH 5.5): 508.86
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.42
ACD/KOC (pH 7.4): 508.86
Polar Surface Area: 30 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 140.4±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000137  (Modified Grain method)
    Subcooled liquid VP: 0.000642 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):  350.6
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1739.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.852E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -5.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7585
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5914  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6026  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6007
   Biowin6 (MITI Non-Linear Model):   0.5297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0792
 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):  0.0856 Pa (0.000642 mm Hg)
  Log Koa (Koawin est  ): 7.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5E-005 
       Octanol/air (Koa) model:  2.37E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00126 
       Mackay model           :  0.0028 
       Octanol/air (Koa) model:  0.00189 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0266 E-12 cm3/molecule-sec
      Half-Life =     0.562 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  599.8
      Log Koc:  2.778 

 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 = 1.228 (BCF = 16.92)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  8.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.011E+004  hours   (421.1 days)
    Half-Life from Model Lake : 1.104E+005  hours   (4599 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.308           13.5         1000       
   Water     19.9            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.163           8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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