ChemSpider 2D Image | 4-PIPERIDIN-4-YLBUTANAL | C9H17NO

4-PIPERIDIN-4-YLBUTANAL

  • Molecular FormulaC9H17NO
  • Average mass155.237 Da
  • Monoisotopic mass155.131012 Da
  • ChemSpider ID10015434

More details:






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

4-(4-Piperidinyl)butanal [ACD/IUPAC Name]
4-(4-Piperidinyl)butanal [German] [ACD/IUPAC Name]
4-(4-Pipéridinyl)butanal [French] [ACD/IUPAC Name]
4-PIPERIDIN-4-YLBUTANAL
4-Piperidinebutanal [ACD/Index Name]
4-(piperidin-4-yl)butanal
C1R

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

Density: 0.9±0.1 g/cm3
Boiling Point: 246.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 98.3±20.0 °C
Index of Refraction: 1.443
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): -1.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 29 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 170.4±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0121  (Modified Grain method)
    Subcooled liquid VP: 0.0221 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):  3.215e+004
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6569e+005 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 :   3.70E-008  atm-m3/mole
   Group Method:   2.87E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.688E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -5.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1121
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9029  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8637  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9346
   Biowin6 (MITI Non-Linear Model):   0.9314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7733
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.95 Pa (0.0221 mm Hg)
  Log Koa (Koawin est  ): 7.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-006 
       Octanol/air (Koa) model:  6.31E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.68E-005 
       Mackay model           :  8.14E-005 
       Octanol/air (Koa) model:  0.000505 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.3192 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.085 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.91E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  115.7
      Log Koc:  2.063 

 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 = 0.524 (BCF = 3.342)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.542E+005  hours   (1.059E+004 days)
    Half-Life from Model Lake : 2.773E+006  hours   (1.155E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.0481          2.17         1000       
   Water     29.6            360          1000       
   Soil      70.3            720          1000       
   Sediment  0.074           3.24e+003    0          
     Persistence Time: 588 hr




                    

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