ChemSpider 2D Image | MFCD00089167 | C8H17NO

MFCD00089167

  • Molecular FormulaC8H17NO
  • Average mass143.227 Da
  • Monoisotopic mass143.131012 Da
  • ChemSpider ID7838796
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-N-Hydroxy-2-octanimin [German] [ACD/IUPAC Name]
(2E)-N-Hydroxy-2-octanimine [ACD/IUPAC Name]
(2E)-N-Hydroxy-2-octanimine [French] [ACD/IUPAC Name]
2-Octanone oxime
2-Octanone, oxime [ACD/Index Name]
2-Octanone, oxime, (2E)- [ACD/Index Name]
7207-49-0 [RN]
MFCD00089167
(E)-N-(OCTAN-2-YLIDENE)HYDROXYLAMINE
(NE)-N-octan-2-ylidenehydroxylamine
More...

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

AI3-02274 [DBID]
NSC 145994 [DBID]
NSC145994 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 227.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.1±6.0 kJ/mol
Flash Point: 124.6±8.0 °C
Index of Refraction: 1.445
Molar Refractivity: 42.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.96
ACD/KOC (pH 5.5): 986.58
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.96
ACD/KOC (pH 7.4): 986.57
Polar Surface Area: 33 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 28.7±7.0 dyne/cm
Molar Volume: 161.4±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00748  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  61.04
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.505 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.309E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -2.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7878
   Biowin2 (Non-Linear Model)     :   0.9437
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1810  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9102  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5339
   Biowin6 (MITI Non-Linear Model):   0.6404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4892
 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):  0.941 Pa (0.00706 mm Hg)
  Log Koa (Koawin est  ): 6.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19E-006 
       Octanol/air (Koa) model:  8.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000115 
       Mackay model           :  0.000255 
       Octanol/air (Koa) model:  6.82E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1356 E-12 cm3/molecule-sec
      Half-Life =     1.499 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.988 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000185 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1514
      Log Koc:  3.180 

 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 = 2.116 (BCF = 130.7)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.98  hours
    Half-Life from Model Lake :      351.1  hours   (14.63 days)

 Removal In Wastewater Treatment:
    Total removal:              18.52  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.86  percent
    Total to Air:                1.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.62            36           1000       
   Water     22.5            360          1000       
   Soil      73.5            720          1000       
   Sediment  1.39            3.24e+003    0          
     Persistence Time: 468 hr




                    

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