ChemSpider 2D Image | 2-[(4R)-4-Isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl]ethanaminium | C12H26NO

2-[(4R)-4-Isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl]ethanaminium

  • Molecular FormulaC12H26NO
  • Average mass200.340 Da
  • Monoisotopic mass200.200897 Da
  • ChemSpider ID5568125

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-[(4R)-4-Isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl]ethanaminium [ACD/IUPAC Name]
2-[(4R)-4-Isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl]ethanaminium [German] [ACD/IUPAC Name]
2-[(4R)-4-Isopropyl-2,2-diméthyltétrahydro-2H-pyran-4-yl]éthanaminium [French] [ACD/IUPAC Name]
2H-Pyran-4-ethanaminium, tetrahydro-2,2-dimethyl-4-(1-methylethyl)-, (4R)- [ACD/Index Name]

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

ZINC04435143 [DBID]

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

Density:
Boiling Point: 259.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 91.3±13.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): -0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0138  (Modified Grain method)
    Subcooled liquid VP: 0.0258 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):  1014
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5677.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.37E-008  atm-m3/mole
   Group Method:   5.23E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.570E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -5.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0913
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3502  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3981
   Biowin6 (MITI Non-Linear Model):   0.2182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7045
 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):  3.44 Pa (0.0258 mm Hg)
  Log Koa (Koawin est  ): 8.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E-007 
       Octanol/air (Koa) model:  9.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.15E-005 
       Mackay model           :  6.98E-005 
       Octanol/air (Koa) model:  0.00718 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.8194 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.477 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  444.3
      Log Koc:  2.648 

 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 = 1.686 (BCF = 48.55)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  8.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9878  hours   (411.6 days)
    Half-Life from Model Lake : 1.079E+005  hours   (4495 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.16            4.95         1000       
   Water     17.5            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.499           8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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