ChemSpider 2D Image | (6R,8R)-7-Butyl-2-(4-penten-1-yl)-1-azaspiro[5.5]undecan-8-ol | C19H35NO

(6R,8R)-7-Butyl-2-(4-penten-1-yl)-1-azaspiro[5.5]undecan-8-ol

  • Molecular FormulaC19H35NO
  • Average mass293.487 Da
  • Monoisotopic mass293.271851 Da
  • ChemSpider ID137642

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(6R,8R)-7-Butyl-2-(4-penten-1-yl)-1-azaspiro[5.5]undecan-8-ol [ACD/IUPAC Name]
(6R,8R)-7-Butyl-2-(4-penten-1-yl)-1-azaspiro[5.5]undecan-8-ol [German] [ACD/IUPAC Name]
(6R,8R)-7-Butyl-2-(4-pentén-1-yl)-1-azaspiro[5.5]undécan-8-ol [French] [ACD/IUPAC Name]
1-Azaspiro[5.5]undecan-8-ol, 7-butyl-2-(4-penten-1-yl)-, (6R,8R)- [ACD/Index Name]
1-Azaspiro(5.5)undecan-8-ol, 7-butyl-2-(4-pentenyl)-, (6R-(6α(R*),7β,8α))-
1-AZASPIRO(5.5)UNDECAN-8-OL,7-BUTYL-2-(4-PENTENYL)-,(6R-(6A(R*),7SS,8A))-
74674-96-7 [RN]
Decahydrohistrionicotoxin
H10-Htx

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

Density: 1.0±0.1 g/cm3
Boiling Point: 409.5±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.5±6.0 kJ/mol
Flash Point: 55.4±11.9 °C
Index of Refraction: 1.505
Molar Refractivity: 90.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 3.16
ACD/KOC (pH 5.5): 10.44
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 3.53
ACD/KOC (pH 7.4): 11.66
Polar Surface Area: 32 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 37.3±5.0 dyne/cm
Molar Volume: 306.3±5.0 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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-008  (Modified Grain method)
    Subcooled liquid VP: 4.05E-007 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):  2.396
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2979 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.287E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -6.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8449
   Biowin2 (Non-Linear Model)     :   0.7666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8212  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5722
   Biowin6 (MITI Non-Linear Model):   0.2468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2518
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.4E-005 Pa (4.05E-007 mm Hg)
  Log Koa (Koawin est  ): 11.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0556 
       Octanol/air (Koa) model:  0.205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.667 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.2138 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.872 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.742 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3887
      Log Koc:  3.590 

 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 = 3.588 (BCF = 3870)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.202E+004  hours   (3834 days)
    Half-Life from Model Lake : 1.004E+006  hours   (4.183E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       0.0777          1.62         1000       
   Water     11              360          1000       
   Soil      49              720          1000       
   Sediment  39.9            3.24e+003    0          
     Persistence Time: 815 hr

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