ChemSpider 2D Image | (3R)-7-Butyl-6,8-dihydroxy-3-pentyl-3,4-dihydro-1H-isochromen-1-one | C18H26O4

(3R)-7-Butyl-6,8-dihydroxy-3-pentyl-3,4-dihydro-1H-isochromen-1-one

  • Molecular FormulaC18H26O4
  • Average mass306.397 Da
  • Monoisotopic mass306.183105 Da
  • ChemSpider ID9187405

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(3R)-7-Butyl-6,8-dihydroxy-3-pentyl-3,4-dihydro-1H-isochromen-1-on [German] [ACD/IUPAC Name]
(3R)-7-Butyl-6,8-dihydroxy-3-pentyl-3,4-dihydro-1H-isochromen-1-one [ACD/IUPAC Name]
(3R)-7-Butyl-6,8-dihydroxy-3-pentyl-3,4-dihydro-1H-isochromén-1-one [French] [ACD/IUPAC Name]
1H-2-Benzopyran-1-one, 7-butyl-3,4-dihydro-6,8-dihydroxy-3-pentyl-, (3R)- [ACD/Index Name]
(3R)-7-butyl-6,8-dihydroxy-3-pentylisochroman-1-one
7-Butyl-6,8-dihydroxy-3(R)-pentylisochroman-1-one

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

Density: 1.1±0.1 g/cm3
Boiling Point: 522.5±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 187.6±20.6 °C
Index of Refraction: 1.541
Molar Refractivity: 86.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 5.80
ACD/BCF (pH 5.5): 14977.73
ACD/KOC (pH 5.5): 33907.58
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 14294.58
ACD/KOC (pH 7.4): 32361.02
Polar Surface Area: 67 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 273.6±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.97E-011  (Modified Grain method)
    Subcooled liquid VP: 5.2E-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):  0.3893
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.222 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 :   2.45E-009  atm-m3/mole
   Group Method:   1.09E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.254E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -6.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3337
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2220  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1151  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4794
   Biowin6 (MITI Non-Linear Model):   0.3683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2312
 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):  6.93E-007 Pa (5.2E-009 mm Hg)
  Log Koa (Koawin est  ): 12.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.33 
       Octanol/air (Koa) model:  1.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.5581 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (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 = 2.845 (BCF = 700.6)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.183E+005  hours   (1.743E+004 days)
    Half-Life from Model Lake : 4.564E+006  hours   (1.901E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.0578          1.19         1000       
   Water     8.28            360          1000       
   Soil      39.5            720          1000       
   Sediment  52.2            3.24e+003    0          
     Persistence Time: 920 hr

Click to predict properties on the Chemicalize site


Advertisement