ChemSpider 2D Image | β-Iraldeine | C14H22O

β-Iraldeine

  • Molecular FormulaC14H22O
  • Average mass206.324 Da
  • Monoisotopic mass206.167068 Da
  • ChemSpider ID55027

More details:

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

1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-1-penten-3-on [German] [ACD/IUPAC Name]
1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-1-penten-3-one [ACD/IUPAC Name]
1-(2,6,6-Triméthyl-1-cyclohexén-1-yl)-1-pentén-3-one [French] [ACD/IUPAC Name]
1-(2,6,6-Trimethylcyclohex-1-en-1-yl)pent-1-en-3-one
127-43-5 [RN]
1-Penten-3-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)- [ACD/Index Name]
204-843-7 [EINECS]
β-Iraldeine
1-(2,6,6-trimethyl-1-cyclohexen-1-yl)pent-1-en-3-one
1-Penten-3-one, 1- (2,6, 6-trimethyl-1-cyclohexen-1-yl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC163995 [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: 301.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 130.8±12.5 °C
Index of Refraction: 1.515
Molar Refractivity: 66.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 865.31
ACD/KOC (pH 5.5): 4405.83
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 865.31
ACD/KOC (pH 7.4): 4405.83
Polar Surface Area: 17 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 220.2±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00449  (Modified Grain method)
    Subcooled liquid VP: 0.0101 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):  2.579
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6643 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.727E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -2.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4722
   Biowin2 (Non-Linear Model)     :   0.1094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4063
   Biowin6 (MITI Non-Linear Model):   0.2840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6894
 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):  1.35 Pa (0.0101 mm Hg)
  Log Koa (Koawin est  ): 6.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-006 
       Octanol/air (Koa) model:  2.11E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-005 
       Mackay model           :  0.000178 
       Octanol/air (Koa) model:  0.000169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.6764 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   Fraction sorbed to airborne particulates (phi): 0.000129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  595.8
      Log Koc:  2.775 

 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 = 3.084 (BCF = 1214)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  0.000231 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.106  hours
    Half-Life from Model Lake :      176.2  hours   (7.34 days)

 Removal In Wastewater Treatment:
    Total removal:              75.64  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.82  percent
    Total to Air:                2.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0174          0.31         1000       
   Water     9.14            900          1000       
   Soil      73.7            1.8e+003     1000       
   Sediment  17.2            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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