ChemSpider 2D Image | Erianin | C18H22O5

Erianin

  • Molecular FormulaC18H22O5
  • Average mass318.364 Da
  • Monoisotopic mass318.146729 Da
  • ChemSpider ID316689

More details:

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

2-Methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzolol
2-Methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol [ACD/IUPAC Name]
2-Methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol [German] [ACD/IUPAC Name]
2-Méthoxy-5-[2-(3,4,5-triméthoxyphényl)éthyl]phénol [French] [ACD/IUPAC Name]
95041-90-0 [RN]
Erianin
Phenol, 2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]- [ACD/Index Name]
[95041-90-0] [RN]
2-Methoxy-5-(3,4,5-trimethoxyphenethyl)phenol
2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]-phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC613744 [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: 439.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 219.4±27.3 °C
    Index of Refraction: 1.554
    Molar Refractivity: 88.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 86.42
    ACD/KOC (pH 5.5): 846.88
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 86.20
    ACD/KOC (pH 7.4): 844.76
    Polar Surface Area: 57 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 40.0±3.0 dyne/cm
    Molar Volume: 277.4±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-008  (Modified Grain method)
    Subcooled liquid VP: 4.23E-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):  8.15
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4194 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-013  atm-m3/mole
   Group Method:   9.96E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.631E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -10.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3488
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1698  (months      )
   Biowin4 (Primary Survey Model) :   3.5995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5415
   Biowin6 (MITI Non-Linear Model):   0.3877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5899
 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):  5.64E-005 Pa (4.23E-007 mm Hg)
  Log Koa (Koawin est  ): 14.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0532 
       Octanol/air (Koa) model:  28.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.658 
       Mackay model           :  0.81 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.7560 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.734 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.781E+005
      Log Koc:  5.251 

 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 = 2.068 (BCF = 117)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.049E+005  hours   (4370 days)
    Half-Life from Model Lake : 1.144E+006  hours   (4.768E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.0285          1.25         1000       
   Water     13.1            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  1.42            1.3e+004     0          
     Persistence Time: 1.78e+003 hr

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