ChemSpider 2D Image | PACHYRRHIZIN | C19H12O6

PACHYRRHIZIN

  • Molecular FormulaC19H12O6
  • Average mass336.295 Da
  • Monoisotopic mass336.063385 Da
  • ChemSpider ID91510

More details:

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

10091-01-7 [RN]
6-(6-methoxy-1,3-benzodioxol-5-yl)-7-furo[3,2-g][1]benzopyranone
6-(6-Methoxy-1,3-benzodioxol-5-yl)-7H-furo(3,2-g)(1)benzopyran-7-one
6-(6-Methoxy-1,3-benzodioxol-5-yl)-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
6-(6-Methoxy-1,3-benzodioxol-5-yl)-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
6-(6-Méthoxy-1,3-benzodioxol-5-yl)-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
7H-Furo(3,2-g)(1)benzopyran-7-one, 6-(6-methoxy-1,3-benzodioxol-5-yl)-
7H-Furo[3,2-g][1]benzopyran-7-one, 6- (6-methoxy-1,3-benzodioxol-5-yl)-
7H-Furo[3,2-g][1]benzopyran-7-one, 6-(6-methoxy-1,3-benzodioxol-5-yl)- [ACD/Index Name]
PACHYRRHIZIN
More...

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

AIDS154303 [DBID]
AIDS-154303 [DBID]
DivK1c_006295 [DBID]
KBio1_001239 [DBID]
KBio2_002352 [DBID]
KBio2_004920 [DBID]
KBio2_007488 [DBID]
KBio3_002049 [DBID]
KBioGR_001269 [DBID]
KBioSS_002355 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 541.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 281.3±30.1 °C
Index of Refraction: 1.678
Molar Refractivity: 87.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 474.53
ACD/KOC (pH 5.5): 2865.98
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 474.53
ACD/KOC (pH 7.4): 2865.98
Polar Surface Area: 67 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 231.4±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-010  (Modified Grain method)
    Subcooled liquid VP: 5.72E-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):  3.891
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9415 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.756E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -10.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6776
   Biowin2 (Non-Linear Model)     :   0.9666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4691  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5199
   Biowin6 (MITI Non-Linear Model):   0.2275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2610
 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):  7.63E-006 Pa (5.72E-008 mm Hg)
  Log Koa (Koawin est  ): 12.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.393 
       Octanol/air (Koa) model:  1.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.9541 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.007 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1521
      Log Koc:  3.182 

 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 = 1.255 (BCF = 17.99)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.557E+008  hours   (2.732E+007 days)
    Half-Life from Model Lake : 7.153E+009  hours   (2.98E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.000296        0.858        1000       
   Water     15.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.139           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

Click to predict properties on the Chemicalize site


Advertisement