ChemSpider 2D Image | DL-Nordihydroguaiaretic acid | C18H22O4

DL-Nordihydroguaiaretic acid

  • Molecular FormulaC18H22O4
  • Average mass302.365 Da
  • Monoisotopic mass302.151794 Da
  • ChemSpider ID4375

More details:






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

DL-Nordihydroguaiaretic acid
1,2-Benzenediol, 4,4'-(2,3-dimethyl-1,4-butanediyl)bis- [ACD/Index Name]
1,2-Benzenediol, 4,4'-(2,3-dimethyl-1,4-butanediyl)bis-, (R*,S*)-
2,3-Bis(3,4-dihydroxybenzyl)butane
248-606-6 [EINECS]
27686-84-6 [RN]
4,4'-(2,3-Dimethyl-1,4-butandiyl)di(1,2-benzoldiol) [German] [ACD/IUPAC Name]
4,4'-(2,3-Dimethyl-1,4-butanediyl)bis[1,2-benzenediol]
4,4'-(2,3-Dimethyl-1,4-butanediyl)di(1,2-benzenediol) [ACD/IUPAC Name]
4,4'-(2,3-Diméthyl-1,4-butanediyl)di(1,2-benzènediol) [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

74540_FLUKA [DBID]
7PZ73W4ZNR [DBID]
AI3-23059 [DBID]
AIDS161274 [DBID]
AIDS-161274 [DBID]
CCRIS 1399 [DBID]
CHX-100 [DBID]
DivK1c_000999 [DBID]
KBio1_000999 [DBID]
KBio2_001626 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 526.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 247.8±23.3 °C
Index of Refraction: 1.627
Molar Refractivity: 86.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 356.43
ACD/KOC (pH 5.5): 2335.03
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 352.35
ACD/KOC (pH 7.4): 2308.28
Polar Surface Area: 81 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 243.5±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-010  (Modified Grain method)
    MP  (exp database):  185.5 deg C
    Subcooled liquid VP: 5.84E-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):  4.969
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-019  atm-m3/mole
   Group Method:   2.45E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.848E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -17.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1762
   Biowin2 (Non-Linear Model)     :   0.9708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6068  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0931
   Biowin6 (MITI Non-Linear Model):   0.0191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1480
 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):  7.79E-007 Pa (5.84E-009 mm Hg)
  Log Koa (Koawin est  ): 21.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85 
       Octanol/air (Koa) model:  1.13E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.0846 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.043 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    :  1.36E+006
      Log Koc:  6.134 

 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 = 2.870 (BCF = 740.6)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.155E+015  hours   (1.731E+014 days)
    Half-Life from Model Lake : 4.533E+016  hours   (1.889E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       2.43e-010       2.09         1000       
   Water     9.6             900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  9.89            8.1e+003     0          
     Persistence Time: 2.04e+003 hr




                    

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