ChemSpider 2D Image | N-Hydroxy-2-adamantanimine | C10H15NO

N-Hydroxy-2-adamantanimine

  • Molecular FormulaC10H15NO
  • Average mass165.232 Da
  • Monoisotopic mass165.115356 Da
  • ChemSpider ID57732

  • Double-bond stereo - Double-bond stereo

More details:

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

N-Hydroxy-2-adamantanimin [German] [ACD/IUPAC Name]
N-Hydroxy-2-adamantanimine [ACD/IUPAC Name]
N-Hydroxy-2-adamantanimine [French] [ACD/IUPAC Name]
N-Hydroxyadamantan-2-imine
N-hydroxytricyclo[3.3.1.13,7]decan-2-imine
Tricyclo[3.3.1.13,7]decan-2-one, oxime [ACD/Index Name]
[4500-12-3] [RN]
2-(hydroxyimino)adamantane
2-Adamantanone Oxime
2-Adamantanone, oxime
More...

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

4500/12/3 0:00:00 [DBID]
95258_FLUKA [DBID]
NSC 127840 [DBID]
NSC127840 [DBID]
ZINC00156568 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 294.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 58.7±6.0 kJ/mol
Flash Point: 175.6±8.0 °C
Index of Refraction: 1.753
Molar Refractivity: 44.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.79
ACD/KOC (pH 5.5): 336.35
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.79
ACD/KOC (pH 7.4): 336.34
Polar Surface Area: 33 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 56.6±7.0 dyne/cm
Molar Volume: 109.9±7.0 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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000328  (Modified Grain method)
    Subcooled liquid VP: 0.000543 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):  2405
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8313 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.965E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -3.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6689
   Biowin2 (Non-Linear Model)     :   0.6598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8340  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3690
   Biowin6 (MITI Non-Linear Model):   0.1708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3938
 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):  0.0724 Pa (0.000543 mm Hg)
  Log Koa (Koawin est  ): 5.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E-005 
       Octanol/air (Koa) model:  5.78E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00149 
       Mackay model           :  0.0033 
       Octanol/air (Koa) model:  4.62E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5056 E-12 cm3/molecule-sec
      Half-Life =     0.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.968 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0024 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5518
      Log Koc:  3.742 

 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 = 0.589 (BCF = 3.885)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      156.2  hours   (6.507 days)
    Half-Life from Model Lake :       1811  hours   (75.48 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.35            11.9         1000       
   Water     36              360          1000       
   Soil      62.6            720          1000       
   Sediment  0.0948          3.24e+003    0          
     Persistence Time: 389 hr

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