ChemSpider 2D Image | N-Hydroxy-3,7-dimethyl-6-octen-1-imine | C10H19NO

N-Hydroxy-3,7-dimethyl-6-octen-1-imine

  • Molecular FormulaC10H19NO
  • Average mass169.264 Da
  • Monoisotopic mass169.146667 Da
  • ChemSpider ID80982

More details:

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

22457-25-6 [RN]
245-011-3 [EINECS]
6-Octenal, 3,7-dimethyl-, oxime [ACD/Index Name]
N-Hydroxy-3,7-dimethyl-6-octen-1-imin [German] [ACD/IUPAC Name]
N-Hydroxy-3,7-dimethyl-6-octen-1-imine [ACD/IUPAC Name]
N-Hydroxy-3,7-diméthyl-6-octén-1-imine [French] [ACD/IUPAC Name]
N-Hydroxy-3,7-dimethyloct-6-en-1-imine
3,7-dimethyloct-6-enal oxime
6-Octenaldoxime, 3,7-dimethyl-
Citronellal oxime

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

AI3-12093 [DBID]
NSC 152365 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 271.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 56.1±6.0 kJ/mol
Flash Point: 158.1±10.8 °C
Index of Refraction: 1.452
Molar Refractivity: 52.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 171.96
ACD/KOC (pH 5.5): 1385.88
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 171.94
ACD/KOC (pH 7.4): 1385.70
Polar Surface Area: 33 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 27.9±7.0 dyne/cm
Molar Volume: 192.8±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0011  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  64.78
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.964 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.782E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -2.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6670
   Biowin2 (Non-Linear Model)     :   0.6468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8251  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6035  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2629
   Biowin6 (MITI Non-Linear Model):   0.2341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2701
 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):  0.149 Pa (0.00112 mm Hg)
  Log Koa (Koawin est  ): 6.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-005 
       Octanol/air (Koa) model:  3.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000725 
       Mackay model           :  0.0016 
       Octanol/air (Koa) model:  2.52E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.6354 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.328 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4316
      Log Koc:  3.635 

 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 = 1.988 (BCF = 97.2)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.26  hours
    Half-Life from Model Lake :      264.7  hours   (11.03 days)

 Removal In Wastewater Treatment:
    Total removal:              15.30  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.44  percent
    Total to Air:                2.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.064           0.515        1000       
   Water     22.2            360          1000       
   Soil      76.8            720          1000       
   Sediment  0.965           3.24e+003    0          
     Persistence Time: 443 hr

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