ChemSpider 2D Image | 2-Methyl-4-(1-piperidinyl)benzaldehyde | C13H17NO

2-Methyl-4-(1-piperidinyl)benzaldehyde

  • Molecular FormulaC13H17NO
  • Average mass203.280 Da
  • Monoisotopic mass203.131012 Da
  • ChemSpider ID2398474

More details:






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

2-Methyl-4-(1-piperidinyl)benzaldehyd [German] [ACD/IUPAC Name]
2-Methyl-4-(1-piperidinyl)benzaldehyde [ACD/IUPAC Name]
2-Méthyl-4-(1-pipéridinyl)benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 2-methyl-4-(1-piperidinyl)- [ACD/Index Name]
103893-37-4 [RN]
2-methyl-4-(piperidin-1-yl)benzaldehyde
2-METHYL-4-CHLOROBENZAMIDE
2-methyl-4-piperidin-1-ylbenzaldehyde
2-Methyl-4-piperidin-1-yl-benzaldehyde
2-methyl-4-piperidylbenzaldehyde

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

BAS 03275251 [DBID]
MFCD02629626 [DBID]
ZINC04992637 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 366.8±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: 145.7±15.3 °C
Index of Refraction: 1.575
Molar Refractivity: 62.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 123.97
ACD/KOC (pH 5.5): 1086.16
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 128.12
ACD/KOC (pH 7.4): 1122.51
Polar Surface Area: 20 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 189.6±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000168  (Modified Grain method)
    Subcooled liquid VP: 0.00079 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):  24.12
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  764.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.863E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -5.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7848
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4426  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5987
   Biowin6 (MITI Non-Linear Model):   0.6014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3743
 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):  0.105 Pa (0.00079 mm Hg)
  Log Koa (Koawin est  ): 8.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.85E-005 
       Octanol/air (Koa) model:  0.000156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00103 
       Mackay model           :  0.00227 
       Octanol/air (Koa) model:  0.0123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.6123 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.761 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  192.5
      Log Koc:  2.284 

 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 = 2.223 (BCF = 167.1)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3437  hours   (143.2 days)
    Half-Life from Model Lake : 3.761E+004  hours   (1567 days)

 Removal In Wastewater Treatment:
    Total removal:              21.85  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0644          1.52         1000       
   Water     17.3            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  2.55            8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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