ChemSpider 2D Image | 1-Benzylisonipecotaldehyde | C13H17NO

1-Benzylisonipecotaldehyde

  • Molecular FormulaC13H17NO
  • Average mass203.280 Da
  • Monoisotopic mass203.131012 Da
  • ChemSpider ID80853

More details:

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

1-(Phenylmethyl)-4-piperidinecarboxaldehyde
1-Benzyl-4-formylpiperidine
1-Benzyl-4-piperidincarbaldehyd [German] [ACD/IUPAC Name]
1-Benzyl-4-piperidinecarbaldehyde [ACD/IUPAC Name]
1-Benzyl-4-pipéridinecarbaldéhyde [French] [ACD/IUPAC Name]
1-Benzyl-4-piperidinecarboxaldehyde
1-Benzylisonipecotaldehyde
1-Benzylpiperidin-4-carbaldehyd
1-Benzylpiperidine-4-carbaldehyde
22065-85-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

664081_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZERO/005913 [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: 299.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 104.3±14.8 °C
Index of Refraction: 1.600
Molar Refractivity: 62.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): -0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.22
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 4.39
ACD/KOC (pH 7.4): 62.41
Polar Surface Area: 20 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 182.4±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000272  (Modified Grain method)
    Subcooled liquid VP: 0.000977 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):  7833
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10466 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 :   2.80E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.288E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -6.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8582
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5395  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5107
   Biowin6 (MITI Non-Linear Model):   0.4635
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8231
 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):  0.13 Pa (0.000977 mm Hg)
  Log Koa (Koawin est  ): 8.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E-005 
       Octanol/air (Koa) model:  0.000235 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000831 
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  0.0185 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.8213 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  945.5
      Log Koc:  2.976 

 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 = 0.867 (BCF = 7.366)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.981E+005  hours   (1.242E+004 days)
    Half-Life from Model Lake : 3.253E+006  hours   (1.355E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.0213          1.93         1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0962          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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