ChemSpider 2D Image | 1-Propyl-1,2,3,4-tetrahydro-6-quinolinecarbaldehyde | C13H17NO

1-Propyl-1,2,3,4-tetrahydro-6-quinolinecarbaldehyde

  • Molecular FormulaC13H17NO
  • Average mass203.280 Da
  • Monoisotopic mass203.131012 Da
  • ChemSpider ID2409449

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

1-Propyl-1,2,3,4-tetrahydro-6-chinolincarbaldehyd [German] [ACD/IUPAC Name]
1-Propyl-1,2,3,4-tétrahydro-6-quinoléinecarbaldéhyde [French] [ACD/IUPAC Name]
1-Propyl-1,2,3,4-tetrahydro-6-quinolinecarbaldehyde [ACD/IUPAC Name]
1-propyl-1,2,3,4-tetrahydroquinoline-6-carbaldehyde
6-Quinolinecarboxaldehyde, 1,2,3,4-tetrahydro-1-propyl- [ACD/Index Name]
876710-88-2 [RN]
[876710-88-2] [RN]
1-Propyl-1,2,3,4-tetrahydro-6-quinoline
1-Propyl-1,2,3,4-tetrahydro-6-quinoline carbaldehyde
1-Propyl-1,2,3,4-tetrahydro-quinoline-6-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06496578 [DBID]
BAS 08768132 [DBID]
ZINC04478369 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 366.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 145.5±15.3 °C
Index of Refraction: 1.563
Molar Refractivity: 62.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 266.85
ACD/KOC (pH 5.5): 1897.22
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 267.28
ACD/KOC (pH 7.4): 1900.32
Polar Surface Area: 20 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 193.1±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000305  (Modified Grain method)
    Subcooled liquid VP: 0.0012 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):  3700
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.205E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -5.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7301
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5175  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6109
   Biowin6 (MITI Non-Linear Model):   0.5584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7244
 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):  0.16 Pa (0.0012 mm Hg)
  Log Koa (Koawin est  ): 8.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E-005 
       Octanol/air (Koa) model:  3.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000677 
       Mackay model           :  0.0015 
       Octanol/air (Koa) model:  0.00264 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.4825 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.267100 E-17 cm3/molecule-sec
      Half-Life =     0.904 Days (at 7E11 mol/cm3)
      Half-Life =     21.706 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  549.9
      Log Koc:  2.740 

 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 = 1.161 (BCF = 14.49)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.747E+004  hours   (727.7 days)
    Half-Life from Model Lake : 1.907E+005  hours   (7944 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.0542          1.2          1000       
   Water     23.2            900          1000       
   Soil      76.6            1.8e+003     1000       
   Sediment  0.165           8.1e+003     0          
     Persistence Time: 976 hr




                    

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