ChemSpider 2D Image | 2-[(3E)-4,8-Dimethyl-3,7-nonadien-1-yl]-2-methyl-2H,5H-pyrano[3,2-c]chromen-5-one | C24H28O3

2-[(3E)-4,8-Dimethyl-3,7-nonadien-1-yl]-2-methyl-2H,5H-pyrano[3,2-c]chromen-5-one

  • Molecular FormulaC24H28O3
  • Average mass364.477 Da
  • Monoisotopic mass364.203857 Da
  • ChemSpider ID4534067
  • Double-bond stereo - Double-bond stereo


More details:






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

2-[(3E)-4,8-Dimethyl-3,7-nonadien-1-yl]-2-methyl-2H,5H-pyrano[3,2-c]chromen-5-on [German] [ACD/IUPAC Name]
2-[(3E)-4,8-Dimethyl-3,7-nonadien-1-yl]-2-methyl-2H,5H-pyrano[3,2-c]chromen-5-one [ACD/IUPAC Name]
2-[(3E)-4,8-Diméthyl-3,7-nonadién-1-yl]-2-méthyl-2H,5H-pyrano[3,2-c]chromén-5-one [French] [ACD/IUPAC Name]
2-[(3E)-4,8-Dimethylnona-3,7-dien-1-yl]-2-methyl-2H,5H-pyrano[3,2-c]chromen-5-one
2H,5H-Pyrano[3,2-c][1]benzopyran-5-one, 2-[(3E)-4,8-dimethyl-3,7-nonadien-1-yl]-2-methyl- [ACD/Index Name]
114727-96-7 [RN]
Ferprenin

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

AIDS016741 [DBID]
AIDS-016741 [DBID]
NSC625193 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 512.1±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 222.1±24.4 °C
Index of Refraction: 1.574
Molar Refractivity: 108.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.29
ACD/LogD (pH 5.5): 6.82
ACD/BCF (pH 5.5): 89381.91
ACD/KOC (pH 5.5): 121810.25
ACD/LogD (pH 7.4): 6.82
ACD/BCF (pH 7.4): 89381.91
ACD/KOC (pH 7.4): 121810.25
Polar Surface Area: 36 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 328.4±5.0 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) =  6.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-009  (Modified Grain method)
    Subcooled liquid VP: 6.88E-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):  0.005548
       log Kow used: 6.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020443 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.682E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.98  (KowWin est)
  Log Kaw used:  -3.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2169
   Biowin2 (Non-Linear Model)     :   0.0377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3131  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2975
   Biowin6 (MITI Non-Linear Model):   0.0537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4737
 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):  9.17E-006 Pa (6.88E-008 mm Hg)
  Log Koa (Koawin est  ): 10.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.327 
       Octanol/air (Koa) model:  0.00419 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  0.251 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 302.3419 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.472 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   134.600006 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.260 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.897E+004
      Log Koc:  4.897 

 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 = 4.674 (BCF = 4.719e+004)
       log Kow used: 6.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      83.54  hours   (3.481 days)
    Half-Life from Model Lake :       1071  hours   (44.64 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  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       0.00263         0.165        1000       
   Water     2.16            900          1000       
   Soil      29              1.8e+003     1000       
   Sediment  68.8            8.1e+003     0          
     Persistence Time: 3e+003 hr




                    

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