ChemSpider 2D Image | Aucuparin | C14H14O3

Aucuparin

  • Molecular FormulaC14H14O3
  • Average mass230.259 Da
  • Monoisotopic mass230.094299 Da
  • ChemSpider ID390934

More details:

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

(1,1'-Biphenyl)-4-ol, 3,5-dimethoxy-
[1,1'-Biphenyl]-4-ol, 3,5-dimethoxy- [ACD/Index Name]
18IC7401L0
3,5-Dimethoxy-4-biphenylol [German] [ACD/IUPAC Name]
3,5-Dimethoxy-4-biphenylol [ACD/IUPAC Name]
3,5-Diméthoxy-4-biphénylol [French] [ACD/IUPAC Name]
3687-28-3 [RN]
Aucuparin
(1,1-Biphenyl)-4-ol, 3,5-dimethoxy-
2,6-dimethoxy-4-phenylphenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09918 [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: 349.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 165.1±26.5 °C
Index of Refraction: 1.571
Molar Refractivity: 66.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.18
ACD/KOC (pH 5.5): 557.45
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.03
ACD/KOC (pH 7.4): 555.69
Polar Surface Area: 39 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 201.2±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-006  (Modified Grain method)
    Subcooled liquid VP: 1.29E-005 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):  96.07
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-010  atm-m3/mole
   Group Method:   3.46E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.848E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -8.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1456
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6525  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7143  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5401
   Biowin6 (MITI Non-Linear Model):   0.4730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6639
 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):  0.00172 Pa (1.29E-005 mm Hg)
  Log Koa (Koawin est  ): 11.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  0.0338 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0593 
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.73 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.7992 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5345
      Log Koc:  3.728 

 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 = 1.553 (BCF = 35.77)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.568E+004  hours   (1070 days)
    Half-Life from Model Lake : 2.803E+005  hours   (1.168E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       0.0491          1.27         1000       
   Water     18.7            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.366           8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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