ChemSpider 2D Image | JUVOCIMENE I | C20H26O

JUVOCIMENE I

  • Molecular FormulaC20H26O
  • Average mass282.420 Da
  • Monoisotopic mass282.198364 Da
  • ChemSpider ID10007537

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Methoxy-4-[(1E,5E)-6-methyl-4-(2-methyl-1-propen-1-yl)-1,5,7-octatrien-1-yl]benzene [ACD/IUPAC Name]
1-Méthoxy-4-[(1E,5E)-6-méthyl-4-(2-méthyl-1-propén-1-yl)-1,5,7-octatrién-1-yl]benzène [French] [ACD/IUPAC Name]
1-Methoxy-4-[(1E,5E)-6-methyl-4-(2-methyl-1-propen-1-yl)-1,5,7-octatrien-1-yl]benzol [German] [ACD/IUPAC Name]
75539-64-9 [RN]
Benzene, 1-methoxy-4-[(1E,5E)-6-methyl-4-(2-methyl-1-propen-1-yl)-1,5,7-octatrien-1-yl]- [ACD/Index Name]
JUVOCIMENE I

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

39J8W07X69 [DBID]
UNII:39J8W07X69 [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: 409.1±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 166.0±14.9 °C
Index of Refraction: 1.540
Molar Refractivity: 94.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.56
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 24885.48
ACD/KOC (pH 5.5): 48775.68
ACD/LogD (pH 7.4): 6.09
ACD/BCF (pH 7.4): 24885.48
ACD/KOC (pH 7.4): 48775.68
Polar Surface Area: 9 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 301.8±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) =  7.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-005  (Modified Grain method)
    Subcooled liquid VP: 8.74E-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):  0.003578
       log Kow used: 7.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.141E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.77  (KowWin est)
  Log Kaw used:  -0.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7450
   Biowin2 (Non-Linear Model)     :   0.7767
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5169  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5174  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1437
   Biowin6 (MITI Non-Linear Model):   0.0385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3404
 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):  0.0117 Pa (8.74E-005 mm Hg)
  Log Koa (Koawin est  ): 8.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000257 
       Octanol/air (Koa) model:  0.000124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00921 
       Mackay model           :  0.0202 
       Octanol/air (Koa) model:  0.00984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 310.2898 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 317.8898 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.819 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.226 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    67.824997 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    74.650002 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    24.331 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    22.106 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.097E+005
      Log Koc:  5.322 

 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 = 3.752 (BCF = 5656)
       log Kow used: 7.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.00285 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.06  hours
    Half-Life from Model Lake :      163.4  hours   (6.808 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00431         0.272        1000       
   Water     1.94            900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.7            8.1e+003     0          
     Persistence Time: 3.06e+003 hr

Click to predict properties on the Chemicalize site


Advertisement