ChemSpider 2D Image | phyllanthin | C24H34O6

phyllanthin

  • Molecular FormulaC24H34O6
  • Average mass418.523 Da
  • Monoisotopic mass418.235535 Da
  • ChemSpider ID318634

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3S)-(+)-1,4-Dimethoxy-2,3-diveratrylbutane
1,1'-[(2S,3S)-2,3-Bis(methoxymethyl)-1,4-butandiyl]bis(3,4-dimethoxybenzol) [German] [ACD/IUPAC Name]
1,1'-[(2S,3S)-2,3-Bis(methoxymethyl)-1,4-butanediyl]bis(3,4-dimethoxybenzene) [ACD/IUPAC Name]
1,1'-[(2S,3S)-2,3-Bis(méthoxyméthyl)-1,4-butanediyl]bis(3,4-diméthoxybenzène) [French] [ACD/IUPAC Name]
10351-88-9 [RN]
4-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxybenzene
Benzene, 1,1'-[(2S,3S)-2,3-bis(methoxymethyl)-1,4-butanediyl]bis[3,4-dimethoxy- [ACD/Index Name]
MFCD17166965
phyllanthin
[10351-88-9] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2066503 [DBID]
75O1TFF47Z [DBID]
C10746 [DBID]
NCI60_005684 [DBID]
NSC619043 [DBID]
UNII:75O1TFF47Z [DBID]
UNII-75O1TFF47Z [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 530.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 207.3±30.0 °C
    Index of Refraction: 1.516
    Molar Refractivity: 118.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 552.09
    ACD/KOC (pH 5.5): 3193.98
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 552.09
    ACD/KOC (pH 7.4): 3193.98
    Polar Surface Area: 55 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 35.5±3.0 dyne/cm
    Molar Volume: 391.5±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-009  (Modified Grain method)
    Subcooled liquid VP: 1.73E-007 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):  0.4845
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.066738 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-012  atm-m3/mole
   Group Method:   1.17E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.035E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -9.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4906
   Biowin2 (Non-Linear Model)     :   0.5876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8747  (months      )
   Biowin4 (Primary Survey Model) :   3.3958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1887
   Biowin6 (MITI Non-Linear Model):   0.0379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5397
 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):  2.31E-005 Pa (1.73E-007 mm Hg)
  Log Koa (Koawin est  ): 14.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.13 
       Octanol/air (Koa) model:  37.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.824 
       Mackay model           :  0.912 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.2781 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.956 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.689E+004
      Log Koc:  4.567 

 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 = 2.623 (BCF = 419.8)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.024E+006  hours   (4.266E+004 days)
    Half-Life from Model Lake : 1.117E+007  hours   (4.653E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.0211          1.91         1000       
   Water     9.9             1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  6.41            1.3e+004     0          
     Persistence Time: 2.32e+003 hr

    Click to predict properties on the Chemicalize site


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