1,3-Dioxolane, 2-[4-(4-methyl-3-pentenyl)-6-methyl-3-cyclohexenyl]-4-(1-piperidylmethyl)-

Molecular FormulaC₂₂H₃₇NO₂
Average mass347.535 Da
Monoisotopic mass347.282440 Da
ChemSpider ID492509

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Names and Synonyms
Database ID(s)

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

1-((2-[6-Methyl-4-(4-methyl-3-pentenyl)-3-cyclohexen-1-yl]-1,3-dioxolan-4-yl)methyl)piperidine

1-({2-[6-Methyl-4-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-yl]-1,3-dioxolan-4-yl}methyl)piperidin [German] [ACD/IUPAC Name]

1-({2-[6-Methyl-4-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-yl]-1,3-dioxolan-4-yl}methyl)piperidine [ACD/IUPAC Name]

1-({2-[6-Méthyl-4-(4-méthyl-3-pentén-1-yl)-3-cyclohexén-1-yl]-1,3-dioxolan-4-yl}méthyl)pipéridine [French] [ACD/IUPAC Name]

1,3-Dioxolane, 2-[4-(4-methyl-3-pentenyl)-6-methyl-3-cyclohexenyl]-4-(1-piperidylmethyl)-

Piperidine, 1-[[2-[6-methyl-4-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-yl]-1,3-dioxolan-4-yl]methyl]- [ACD/Index Name]

1-[[2-[6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidine

313697-70-0 [RN]

AC1LBYMS

AGN-PC-051NJJ

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

BAS 00293540 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Gas Chromatography
- Retention Index (Kovats):
  
  2587 (estimated with error: 89) NIST Spectra mainlib_265498

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

Density:	1.0±0.1 g/cm³
Boiling Point:	436.5±45.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization:	69.3±3.0 kJ/mol
Flash Point:	118.4±17.3 °C
Index of Refraction:	1.506
Molar Refractivity:	104.1±0.3 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	1

ACD/LogP:	6.30
ACD/LogD (pH 5.5):	2.58
ACD/BCF (pH 5.5):	10.82
ACD/KOC (pH 5.5):	28.72
ACD/LogD (pH 7.4):	4.04
ACD/BCF (pH 7.4):	314.48
ACD/KOC (pH 7.4):	834.61
Polar Surface Area:	22 Å²
Polarizability:	41.3±0.5 10^-24cm³
Surface Tension:	34.6±3.0 dyne/cm
Molar Volume:	350.3±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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-007  (Modified Grain method)
    Subcooled liquid VP: 4.08E-006 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):  0.2187
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8093 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-007  atm-m3/mole
   Group Method:   9.09E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.182E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (KowWin est)
  Log Kaw used:  -4.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3179
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1590  (months      )
   Biowin4 (Primary Survey Model) :   3.0388  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0342
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8634
 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):  0.000544 Pa (4.08E-006 mm Hg)
  Log Koa (Koawin est  ): 11.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00551 
       Octanol/air (Koa) model:  0.054 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.166 
       Mackay model           :  0.306 
       Octanol/air (Koa) model:  0.812 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 309.2037 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.906 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.236 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.457E+004
      Log Koc:  4.164 

 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 = 4.237 (BCF = 1.724e+004)
       log Kow used: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3818  hours   (159.1 days)
    Half-Life from Model Lake : 4.181E+004  hours   (1742 days)

 Removal In Wastewater Treatment:
    Total removal:              93.30  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.52  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       0.0026          0.231        1000       
   Water     2.09            1.44e+003    1000       
   Soil      32.8            2.88e+003    1000       
   Sediment  65.1            1.3e+004     0          
     Persistence Time: 4.24e+003 hr

Click to predict properties on the Chemicalize site

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1,3-Dioxolane, 2-[4-(4-methyl-3-pentenyl)-6-methyl-3-cyclohexenyl]-4-(1-piperidylmethyl)-

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