ChemSpider 2D Image | TM3505000 | C11H23NO2

TM3505000

  • Molecular FormulaC11H23NO2
  • Average mass201.306 Da
  • Monoisotopic mass201.172882 Da
  • ChemSpider ID69602

More details:






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

1-(2,2-Diethoxyethyl)piperidin [German] [ACD/IUPAC Name]
1-(2,2-Diethoxyethyl)piperidine [ACD/IUPAC Name]
1-(2,2-Diéthoxyéthyl)pipéridine [French] [ACD/IUPAC Name]
1-Piperidineacetaldehyde diethyl acetal
222-802-1 [EINECS]
3616-58-8 [RN]
MFCD00006505
N-(2,2-DIETHOXYETHYL)PIPERIDINE
Piperidine, 1-(2,2-diethoxyethyl)- [ACD/Index Name]
TM3505000
More...

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

BRN 0109383 [DBID]
NSC 66158 [DBID]
NSC66158 [DBID]
P46202_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 220.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.6±3.0 kJ/mol
Flash Point: 64.0±10.4 °C
Index of Refraction: 1.453
Molar Refractivity: 57.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): -0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 1.84
ACD/KOC (pH 7.4): 32.58
Polar Surface Area: 22 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 214.2±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0183  (Modified Grain method)
    Subcooled liquid VP: 0.0267 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):  1.346e+004
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-008  atm-m3/mole
   Group Method:   8.48E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.601E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -5.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2483
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2498  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2284
   Biowin6 (MITI Non-Linear Model):   0.1268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6004
 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):  3.56 Pa (0.0267 mm Hg)
  Log Koa (Koawin est  ): 7.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E-007 
       Octanol/air (Koa) model:  5.85E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.04E-005 
       Mackay model           :  6.74E-005 
       Octanol/air (Koa) model:  0.000468 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.3715 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.89E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.54
      Log Koc:  1.372 

 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 = 0.664 (BCF = 4.617)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.373E+004  hours   (572.2 days)
    Half-Life from Model Lake : 1.499E+005  hours   (6247 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.113           2.08         1000       
   Water     34.3            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 802 hr




                    

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