ChemSpider 2D Image | MFCD00900589 | C19H31NO2

MFCD00900589

  • Molecular FormulaC19H31NO2
  • Average mass305.455 Da
  • Monoisotopic mass305.235474 Da
  • ChemSpider ID17953674

  • Double-bond stereo - Double-bond stereo

More details:

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

103582-41-8 [RN]
1-Dodecanone, 1-(2-hydroxy-5-methylphenyl)-, oxime, (1E)- [ACD/Index Name]
2-[(1E)-N-Hydroxydodecanimidoyl]-4-methylphenol [ACD/IUPAC Name]
2-[(1E)-N-Hydroxydodecanimidoyl]-4-methylphenol [German] [ACD/IUPAC Name]
2-[(1E)-N-Hydroxydodecanimidoyl]-4-méthylphénol [French] [ACD/IUPAC Name]
LABOTEST-BB LT00134893
MFCD00900589
(1E)-1-(2-Hydroxy-5-methylphenyl)-1-dodecanone oxime
1-(2'-Hydroxy-5'-methylphenyl)-1-dodecanone (E)-oxime
1-(2-HYDROXY-5-METHYLPHENYL)-1-DODECANONE OXIME
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 448.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 293.8±16.0 °C
Index of Refraction: 1.510
Molar Refractivity: 92.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.70
ACD/LogD (pH 5.5): 7.36
ACD/BCF (pH 5.5): 231915.98
ACD/KOC (pH 5.5): 241024.13
ACD/LogD (pH 7.4): 7.36
ACD/BCF (pH 7.4): 229225.97
ACD/KOC (pH 7.4): 238228.47
Polar Surface Area: 53 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 35.2±7.0 dyne/cm
Molar Volume: 307.5±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) =  7.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-010  (Modified Grain method)
    Subcooled liquid VP: 1.41E-008 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):  0.0209
       log Kow used: 7.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0111 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.038E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.40  (KowWin est)
  Log Kaw used:  -7.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8810
   Biowin2 (Non-Linear Model)     :   0.8809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8040  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4283
   Biowin6 (MITI Non-Linear Model):   0.3053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1213
 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):  1.88E-006 Pa (1.41E-008 mm Hg)
  Log Koa (Koawin est  ): 14.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6 
       Octanol/air (Koa) model:  163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.3213 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.027 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.018E+006
      Log Koc:  6.305 

 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 = 2.316 (BCF = 207.1)
       log Kow used: 7.40 (estimated)

 Volatilization from Water:
    Henry LC:  9.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.105E+006  hours   (4.604E+004 days)
    Half-Life from Model Lake : 1.206E+007  hours   (5.023E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.102           4.05         1000       
   Water     3.71            360          1000       
   Soil      32.4            720          1000       
   Sediment  63.8            3.24e+003    0          
     Persistence Time: 1.33e+003 hr

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