ChemSpider 2D Image | Tetralone oxime | C10H11NO

Tetralone oxime

  • Molecular FormulaC10H11NO
  • Average mass161.200 Da
  • Monoisotopic mass161.084061 Da
  • ChemSpider ID4588139
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E)-3,4-dihydro-1(2H)-naphthalenone oxime
(1E)-3,4-dihydronaphthalen-1(2H)-one oxime
(1E)-N-Hydroxy-3,4-dihydro-1(2H)-naphtalénimine [French] [ACD/IUPAC Name]
(1E)-N-Hydroxy-3,4-dihydro-1(2H)-naphthalenimine [ACD/IUPAC Name]
(1E)-N-Hydroxy-3,4-dihydro-1(2H)-naphthalinimin [German] [ACD/IUPAC Name]
(1E)-N-hydroxy-3,4-dihydronaphthalen-1(2H)-imine
1(2H)-Naphthalenone, 3,4-dihydro-, oxime [ACD/Index Name]
1(2H)-Naphthalenone, 3,4-dihydro-, oxime, (1E)- [ACD/Index Name]
1(4H)-Naphthalenone, 2,3-dihydro, oxime
1,2,3,4-Tetrahydronaphthalen-1-One Oxime
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC27894 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 318.6±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 194.4±8.8 °C
Index of Refraction: 1.601
Molar Refractivity: 47.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.87
ACD/KOC (pH 5.5): 521.24
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.86
ACD/KOC (pH 7.4): 521.20
Polar Surface Area: 33 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 138.4±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.82E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000127 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):  94.03
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.591 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.313E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -4.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7255
   Biowin2 (Non-Linear Model)     :   0.7853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7681  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5466  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2492
   Biowin6 (MITI Non-Linear Model):   0.2143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0925
 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):  0.0169 Pa (0.000127 mm Hg)
  Log Koa (Koawin est  ): 8.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000177 
       Octanol/air (Koa) model:  4.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00636 
       Mackay model           :  0.014 
       Octanol/air (Koa) model:  0.00342 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7874 E-12 cm3/molecule-sec
      Half-Life =     1.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.114 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5870
      Log Koc:  3.769 

 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 = 1.876 (BCF = 75.09)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2431  hours   (101.3 days)
    Half-Life from Model Lake : 2.662E+004  hours   (1109 days)

 Removal In Wastewater Treatment:
    Total removal:               9.89  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.71  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.38            26.2         1000       
   Water     22.3            360          1000       
   Soil      75.6            720          1000       
   Sediment  0.718           3.24e+003    0          
     Persistence Time: 531 hr




                    

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