ChemSpider 2D Image | 7-Phenyl-6-azaspiro[4.5]decan-9-ol | C15H21NO

7-Phenyl-6-azaspiro[4.5]decan-9-ol

  • Molecular FormulaC15H21NO
  • Average mass231.333 Da
  • Monoisotopic mass231.162308 Da
  • ChemSpider ID2011816

More details:

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

301320-54-7 [RN]
6-Azaspiro[4.5]decan-9-ol, 7-phenyl- [ACD/Index Name]
7-Phenyl-6-azaspiro[4.5]decan-9-ol [ACD/IUPAC Name]
7-Phenyl-6-azaspiro[4.5]decan-9-ol [German] [ACD/IUPAC Name]
7-Phenyl-6-aza-spiro[4.5]decan-9-ol
7-Phényl-6-azaspiro[4.5]décan-9-ol [French] [ACD/IUPAC Name]
1530-89-8 [RN]
6-AZASPIRO[4.5]DECAN-9-OL,7-PHENYL-
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

BAS 00443101 [DBID]
BIM-0021443.P001 [DBID]
CBMicro_021609 [DBID]
Maybridge1_007189 [DBID]
SDCCGMLS-0066211.P001 [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: 387.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 135.0±18.5 °C
    Index of Refraction: 1.586
    Molar Refractivity: 69.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): -0.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.56
    Polar Surface Area: 32 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 47.2±5.0 dyne/cm
    Molar Volume: 207.1±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-007  (Modified Grain method)
    Subcooled liquid VP: 2.75E-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):  1927
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7817.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.154E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -8.547  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8941
   Biowin2 (Non-Linear Model)     :   0.8836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5381  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4481
   Biowin6 (MITI Non-Linear Model):   0.2929
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0946
 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):  0.000367 Pa (2.75E-006 mm Hg)
  Log Koa (Koawin est  ): 11.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00818 
       Octanol/air (Koa) model:  0.0329 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.228 
       Mackay model           :  0.396 
       Octanol/air (Koa) model:  0.725 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.6737 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.312 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1800
      Log Koc:  3.255 

 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 = 1.283 (BCF = 19.18)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  6.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.283E+007  hours   (5.346E+005 days)
    Half-Life from Model Lake :   1.4E+008  hours   (5.833E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.000749        2.41         1000       
   Water     15.4            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

    Click to predict properties on the Chemicalize site


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