ChemSpider 2D Image | 1-{6-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxo-2H-chromen-4-yl}propyl acetate | C29H38O7

1-{6-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxo-2H-chromen-4-yl}propyl acetate

  • Molecular FormulaC29H38O7
  • Average mass498.608 Da
  • Monoisotopic mass498.261749 Da
  • ChemSpider ID4479266
  • Double-bond stereo - Double-bond stereo


More details:






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

1-{6-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxo-2H-chromen-4-yl}propyl acetate [ACD/IUPAC Name]
1-{6-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxo-2H-chromen-4-yl}propyl-acetat [German] [ACD/IUPAC Name]
1-{6-[(2E)-3,7-Dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxo-2H-chromen-4-yl}propyl acetate
2H-1-Benzopyran-2-one, 4-[1-(acetyloxy)propyl]-6-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5,7-dihydroxy-8-(2-methyl-1-oxobutyl)- [ACD/Index Name]
Acétate de 1-{6-[(2E)-3,7-diméthyl-2,6-octadién-1-yl]-5,7-dihydroxy-8-(2-méthylbutanoyl)-2-oxo-2H-chromén-4-yl}propyle [French] [ACD/IUPAC Name]
(E)-1-(6-(3,7-dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxo-2H-chromen-4-yl)propyl acetate
22166-23-0 [RN]
28319-38-2 [RN]
30803-03-3 [RN]
Surangin B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 660.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.7±3.0 kJ/mol
Flash Point: 211.1±25.0 °C
Index of Refraction: 1.553
Molar Refractivity: 138.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 9.40
ACD/LogD (pH 5.5): 7.09
ACD/BCF (pH 5.5): 103071.99
ACD/KOC (pH 5.5): 91387.63
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 332.43
ACD/KOC (pH 7.4): 294.75
Polar Surface Area: 110 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 433.7±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) =  8.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.3E-017  (Modified Grain method)
    Subcooled liquid VP: 5.37E-014 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):  0.0003664
       log Kow used: 8.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20147 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.665E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.06  (KowWin est)
  Log Kaw used:  -11.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1516
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3931  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5749  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2245
   Biowin6 (MITI Non-Linear Model):   0.0279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1778
 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):  7.16E-012 Pa (5.37E-014 mm Hg)
  Log Koa (Koawin est  ): 19.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.19E+005 
       Octanol/air (Koa) model:  1.71E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 419.4407 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.360 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    99.650002 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     16.560 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.682E+005
      Log Koc:  5.754 

 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 = 2.523 (BCF = 333.6)
       log Kow used: 8.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.236E+010  hours   (1.348E+009 days)
    Half-Life from Model Lake :  3.53E+011  hours   (1.471E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00292         0.19         1000       
   Water     1.92            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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