ChemSpider 2D Image | 2,8-Dimethyl-5-(3-methylbutyl)-1-phenyl-4-nonen-1-one | C22H34O

2,8-Dimethyl-5-(3-methylbutyl)-1-phenyl-4-nonen-1-one

  • Molecular FormulaC22H34O
  • Average mass314.505 Da
  • Monoisotopic mass314.260956 Da
  • ChemSpider ID3035061

More details:

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

2,8-Dimethyl-5-(3-methylbutyl)-1-phenyl-4-nonen-1-on [German] [ACD/IUPAC Name]
2,8-Dimethyl-5-(3-methylbutyl)-1-phenyl-4-nonen-1-one [ACD/IUPAC Name]
2,8-Diméthyl-5-(3-méthylbutyl)-1-phényl-4-nonén-1-one [French] [ACD/IUPAC Name]
2,8-Dimethyl-5-(3-methylbutyl)-1-phenylnon-4-en-1-one
4-Nonen-1-one, 2,8-dimethyl-5-(3-methylbutyl)-1-phenyl- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 411.8±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 172.6±17.8 °C
Index of Refraction: 1.494
Molar Refractivity: 100.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 8.23
ACD/LogD (pH 5.5): 7.14
ACD/BCF (pH 5.5): 156882.42
ACD/KOC (pH 5.5): 182208.69
ACD/LogD (pH 7.4): 7.14
ACD/BCF (pH 7.4): 156882.42
ACD/KOC (pH 7.4): 182208.69
Polar Surface Area: 17 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 346.6±3.0 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) =  8.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.07E-006  (Modified Grain method)
    Subcooled liquid VP: 3.48E-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):  0.001064
       log Kow used: 8.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0083511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-004  atm-m3/mole
   Group Method:   1.02E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.139E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.17  (KowWin est)
  Log Kaw used:  -1.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7327
   Biowin2 (Non-Linear Model)     :   0.4722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5037  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3766  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0386
   Biowin6 (MITI Non-Linear Model):   0.0412
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6538
 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):  0.00464 Pa (3.48E-005 mm Hg)
  Log Koa (Koawin est  ): 9.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000647 
       Octanol/air (Koa) model:  0.00165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0228 
       Mackay model           :  0.0492 
       Octanol/air (Koa) model:  0.117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.2054 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.220 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): 0.036 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.478E+005
      Log Koc:  5.170 

 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 = 2.368 (BCF = 233.1)
       log Kow used: 8.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.00102 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.828  hours
    Half-Life from Model Lake :      179.6  hours   (7.481 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00788         0.507        1000       
   Water     1.92            900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.08e+003 hr

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