ChemSpider 2D Image | Cyclobutyl[(cyclododecylideneamino)oxy]methanone | C17H29NO2

Cyclobutyl[(cyclododecylideneamino)oxy]methanone

  • Molecular FormulaC17H29NO2
  • Average mass279.418 Da
  • Monoisotopic mass279.219818 Da
  • ChemSpider ID2055793

More details:

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

Cyclobutyl[(cyclododecylidenamino)oxy]methanon [German] [ACD/IUPAC Name]
Cyclobutyl[(cyclododecylideneamino)oxy]methanone [ACD/IUPAC Name]
Cyclobutyl[(cyclododécylidèneamino)oxy]méthanone [French] [ACD/IUPAC Name]
Cyclododecanone, O-(cyclobutylcarbonyl)oxime [ACD/Index Name]
1-[[(CYCLOBUTYLCARBONYL)OXY]IMINO]CYCLODODECANE
1-{[(cyclobutylcarbonyl)oxy]imino}cyclododecane
252730-98-6 [RN]
CYCLODODECYLIDENEAMINO CYCLOBUTANECARBOXYLATE
MFCD00204153 [MDL number]

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

ZINC00157974 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 395.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 148.4±17.6 °C
Index of Refraction: 1.542
Molar Refractivity: 81.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 4111.10
ACD/KOC (pH 5.5): 13442.04
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4111.10
ACD/KOC (pH 7.4): 13442.04
Polar Surface Area: 39 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 39.4±7.0 dyne/cm
Molar Volume: 257.8±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) =  6.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-005  (Modified Grain method)
    Subcooled liquid VP: 8.29E-005 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):  0.02935
       log Kow used: 6.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8631 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.969E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.72  (KowWin est)
  Log Kaw used:  -0.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6145
   Biowin2 (Non-Linear Model)     :   0.2770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5817  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1695
   Biowin6 (MITI Non-Linear Model):   0.0863
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8047
 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):  0.0111 Pa (8.29E-005 mm Hg)
  Log Koa (Koawin est  ): 7.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000271 
       Octanol/air (Koa) model:  1.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00971 
       Mackay model           :  0.0213 
       Octanol/air (Koa) model:  0.000851 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9853 E-12 cm3/molecule-sec
      Half-Life =     0.630 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.557 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.637E+004
      Log Koc:  4.666 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.174E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.992  days   
  Kb Half-Life at pH 7:     129.922  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.476 (BCF = 2.991e+004)
       log Kow used: 6.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.00296 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.036  hours
    Half-Life from Model Lake :      162.4  hours   (6.766 days)

 Removal In Wastewater Treatment:
    Total removal:              93.74  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  percent
    Total to Air:                0.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.237           15.1         1000       
   Water     2.3             900          1000       
   Soil      31.7            1.8e+003     1000       
   Sediment  65.7            8.1e+003     0          
     Persistence Time: 2.74e+003 hr

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