ChemSpider 2D Image | (R)-7-butyl-6,8-dihydroxy-3-[(3E)-pent-3-en-1-yl]-3,4-dihydroisochromen-1-one | C18H24O4

(R)-7-butyl-6,8-dihydroxy-3-[(3E)-pent-3-en-1-yl]-3,4-dihydroisochromen-1-one

  • Molecular FormulaC18H24O4
  • Average mass304.381 Da
  • Monoisotopic mass304.167450 Da
  • ChemSpider ID9241822

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-7-Butyl-6,8-dihydroxy-3-[(3E)-3-penten-1-yl]-3,4-dihydro-1H-isochromen-1-on [German] [ACD/IUPAC Name]
(3R)-7-Butyl-6,8-dihydroxy-3-[(3E)-3-penten-1-yl]-3,4-dihydro-1H-isochromen-1-one [ACD/IUPAC Name]
(3R)-7-Butyl-6,8-dihydroxy-3-[(3E)-3-pentén-1-yl]-3,4-dihydro-1H-isochromén-1-one [French] [ACD/IUPAC Name]
(R)-7-butyl-6,8-dihydroxy-3-[(3E)-pent-3-en-1-yl]-3,4-dihydroisochromen-1-one
1H-2-Benzopyran-1-one, 7-butyl-3,4-dihydro-6,8-dihydroxy-3-[(3E)-3-penten-1-yl]-, (3R)- [ACD/Index Name]
(3R)-7-butyl-6,8-dihydroxy-3-[(3E)-pent-3-en-1-yl]-3,4-dihydro-1H-isochromen-1-one
3(R)-7-butyl-6,8-dihydroxy-3-pent-11-enylisochroman-1-one
7-butyl-6,8-dihydroxy-3(R)-pent-11-enylisochroman-1-one
  • Miscellaneous

    • Chemical Class:

      An isochromane that is 3,4-dihydroisocoumarin with a butyl substituent at position 7, hydroxy substituents at positions 6 and 8 and a 3<stereo>E</stereo>-pent-3-en-1-yl group at position 3. It is isol ated from an endophytic fungus, <ital>Geotrichum</ital>. ChEBI CHEBI:65537
      An isochromane that is 3,4-dihydroisocoumarin with a butyl substituent at position 7, hydroxy substituents at positions 6 and 8 and a 3E-pent-3-en-1-yl group at position 3. It is isol; ated from an en dophytic fungus, Geotrichum. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65537
      An isochromane that is 3,4-dihydroisocoumarin with a butyl substituent at position 7, hydroxy substituents at positions 6 and 8 and a 3E-pent-3-en-1-yl group at position 3. It is isolated from an endo phytic fungus, Geotrichum. ChEBI CHEBI:65537

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

Density: 1.1±0.1 g/cm3
Boiling Point: 524.9±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 189.5±20.6 °C
Index of Refraction: 1.557
Molar Refractivity: 86.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 5414.35
ACD/KOC (pH 5.5): 16367.67
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5158.84
ACD/KOC (pH 7.4): 15595.25
Polar Surface Area: 67 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 267.2±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-011  (Modified Grain method)
    Subcooled liquid VP: 4.1E-009 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):  0.6106
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-009  atm-m3/mole
   Group Method:   2.39E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.936E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -7.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3346
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2265  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1180  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3989
   Biowin6 (MITI Non-Linear Model):   0.2170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0321
 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):  5.47E-007 Pa (4.1E-009 mm Hg)
  Log Koa (Koawin est  ): 12.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49 
       Octanol/air (Koa) model:  1.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 269.1007 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 276.7007 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.618 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.832 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   126.941 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    82.512 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.7E+004
      Log Koc:  4.940 

 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 = 3.680 (BCF = 4785)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.729E+005  hours   (1.97E+004 days)
    Half-Life from Model Lake : 5.159E+006  hours   (2.15E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.0371          0.658        1000       
   Water     10.3            360          1000       
   Soil      43.5            720          1000       
   Sediment  46.1            3.24e+003    0          
     Persistence Time: 817 hr

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