ChemSpider 2D Image | N-Hydroxy-5-methyl-3-heptanimine | C8H17NO

N-Hydroxy-5-methyl-3-heptanimine

  • Molecular FormulaC8H17NO
  • Average mass143.227 Da
  • Monoisotopic mass143.131012 Da
  • ChemSpider ID81971

More details:






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

245-010-8 [EINECS]
3-Heptanone, 5-methyl-, oxime [ACD/Index Name]
N-Hydroxy-5-methyl-3-heptanimin [German] [ACD/IUPAC Name]
N-Hydroxy-5-methyl-3-heptanimine [ACD/IUPAC Name]
N-Hydroxy-5-méthyl-3-heptanimine [French] [ACD/IUPAC Name]
N-Hydroxy-5-methylheptan-3-imine
22457-23-4 [RN]
3-Methyl-5-heptanone oxime
5-METHYL-3-HEPTANONE OXIME
5-methylheptan-3-one oxime
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1923529 [DBID]
NSC 166310 [DBID]
NSC166310 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 220.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 50.4±6.0 kJ/mol
Flash Point: 119.6±8.0 °C
Index of Refraction: 1.445
Molar Refractivity: 42.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.60
ACD/KOC (pH 5.5): 292.84
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.60
ACD/KOC (pH 7.4): 292.84
Polar Surface Area: 33 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 27.1±7.0 dyne/cm
Molar Volume: 160.5±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0151  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  70.54
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.392 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]:  4.034E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -2.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6794
   Biowin2 (Non-Linear Model)     :   0.7261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8826  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3848
   Biowin6 (MITI Non-Linear Model):   0.4104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5095
 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):  1.85 Pa (0.0139 mm Hg)
  Log Koa (Koawin est  ): 6.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-006 
       Octanol/air (Koa) model:  7.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.85E-005 
       Mackay model           :  0.000129 
       Octanol/air (Koa) model:  5.68E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1476 E-12 cm3/molecule-sec
      Half-Life =     1.496 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.957 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.4E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1393
      Log Koc:  3.144 

 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 = 2.060 (BCF = 114.8)
       log Kow used: 3.58 (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:              16.35  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.67  percent
    Total to Air:                1.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.62            35.9         1000       
   Water     22.6            360          1000       
   Soil      73.6            720          1000       
   Sediment  1.18            3.24e+003    0          
     Persistence Time: 467 hr




                    

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