ChemSpider 2D Image | 3-Methyl-4-(1-pyrrolidinyl)benzaldehyde | C12H15NO

3-Methyl-4-(1-pyrrolidinyl)benzaldehyde

  • Molecular FormulaC12H15NO
  • Average mass189.254 Da
  • Monoisotopic mass189.115356 Da
  • ChemSpider ID2396408

More details:

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

3-Methyl-4-(1-pyrrolidinyl)benzaldehyd [German] [ACD/IUPAC Name]
3-Methyl-4-(1-pyrrolidinyl)benzaldehyde [ACD/IUPAC Name]
3-Méthyl-4-(1-pyrrolidinyl)benzaldéhyde [French] [ACD/IUPAC Name]
3-methyl-4-(pyrrolidin-1-yl)benzaldehyde
3-Methyl-4-pyrrolidin-1-yl-benzaldehyde
461033-80-7 [RN]
Benzaldehyde, 3-methyl-4-(1-pyrrolidinyl)- [ACD/Index Name]
[461033-80-7] [RN]
3-methyl-4-pyrrolidin-1-ylbenzaldehyde
3-methyl-4-pyrrolidinylbenzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02900156 [DBID]
ZINC02505919 [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: 339.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.3±3.0 kJ/mol
    Flash Point: 134.6±15.3 °C
    Index of Refraction: 1.590
    Molar Refractivity: 58.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 58.26
    ACD/KOC (pH 5.5): 638.18
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 58.39
    ACD/KOC (pH 7.4): 639.70
    Polar Surface Area: 20 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 171.9±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000469  (Modified Grain method)
    Subcooled liquid VP: 0.0018 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):  74.62
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1525.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.565E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -5.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7915
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4736  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6207
   Biowin6 (MITI Non-Linear Model):   0.6410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2543
 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):  0.24 Pa (0.0018 mm Hg)
  Log Koa (Koawin est  ): 8.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E-005 
       Octanol/air (Koa) model:  6.55E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000451 
       Mackay model           :  0.000999 
       Octanol/air (Koa) model:  0.00521 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.6599 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.400 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000725 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  104.3
      Log Koc:  2.018 

 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 = 1.845 (BCF = 69.95)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4403  hours   (183.5 days)
    Half-Life from Model Lake : 4.815E+004  hours   (2006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.23  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.114           2.8          1000       
   Water     18.1            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.818           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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