ChemSpider 2D Image | Anolignan A | C19H18O4

Anolignan A

  • Molecular FormulaC19H18O4
  • Average mass310.344 Da
  • Monoisotopic mass310.120514 Da
  • ChemSpider ID65324

More details:

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

1,3-Benzenediol, 4-(3-(1,3-benzodioxol-5-ylmethyl)-2-methylene-3-butenyl)-
1,3-Benzenediol, 4-[3-(1,3-benzodioxol-5-ylmethyl)-2-methylene-3-buten-1-yl]- [ACD/Index Name]
158081-97-1 [RN]
2-(2,4-Dihydroxybenzyl)-3-(3,4-methylenedioxybenzyl)-1,3-butadiene
4-[3-(1,3-Benzodioxol-5-ylmethyl)-2-methylen-3-buten-1-yl]-1,3-benzoldiol [German] [ACD/IUPAC Name]
4-[3-(1,3-Benzodioxol-5-ylmethyl)-2-methylene-3-buten-1-yl]-1,3-benzenediol [ACD/IUPAC Name]
4-[3-(1,3-Benzodioxol-5-ylméthyl)-2-méthylène-3-butén-1-yl]-1,3-benzènediol [French] [ACD/IUPAC Name]
Anolignan A
1,3-Benzenediol,4-[3-(1,3-benzodioxol-5-ylmethyl)-2-methylene-3-buten-1-yl]-
2-(2',4'-dihydroxybenzyl)-3-(3'',4''-methylenedioxybenzyl)- 1,3-butadiene
More...

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

AIDS005045 [DBID]
AIDS-005045 [DBID]
F7IFG6J8RN [DBID]
NSC 665937 [DBID]
NSC665937 [DBID]
  • Miscellaneous

    • Chemical Class:

      A lignan that consists of buta-1,3-diene substituted by a 2,4-dihydroxybenzyl group at position 2 and a 1,3-benzodioxol-5-ylmethyl group at position 3. It is isolated from the ground stems of <ital>An ogeissus acuminata</ital> and exhibits anti-HIV activity by inhibiting HIV-1 reverse transcriptase enzyme. ChEBI CHEBI:65410
      A lignan that consists of buta-1,3-diene substituted by a 2,4-dihydroxybenzyl group at position 2 and a 1,3-benzodioxol-5-ylmethyl group at position 3. It is isolated from the ground stems of An; ogei ssus acuminata and exhibits anti-HIV activity by inhibiting HIV-1 reverse transcriptase enzyme. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65410
      A lignan that consists of buta-1,3-diene substituted by a 2,4-dihydroxybenzyl group at position 2 and a 1,3-benzodioxol-5-ylmethyl group at position 3. It is isolated from the ground stems of Anogeiss us acuminata and exhibits anti-HIV activity by inhibiting HIV-1 reverse transcriptase enzyme. ChEBI CHEBI:65410

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

Density: 1.3±0.1 g/cm3
Boiling Point: 513.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 264.1±28.7 °C
Index of Refraction: 1.631
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 589.82
ACD/KOC (pH 5.5): 3348.67
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 585.00
ACD/KOC (pH 7.4): 3321.30
Polar Surface Area: 59 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 246.8±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-010  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  0.6136
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.396E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -12.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2046
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3602  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2902
   Biowin6 (MITI Non-Linear Model):   0.1203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1233
 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):  2.47E-006 Pa (1.85E-008 mm Hg)
  Log Koa (Koawin est  ): 17.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  1.67E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 346.3358 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.236 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.000000 E-17 cm3/molecule-sec
      Half-Life =     0.064 Days (at 7E11 mol/cm3)
      Half-Life =      1.528 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.582E+005
      Log Koc:  5.199 

 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 = 3.646 (BCF = 4430)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.57E+010  hours   (2.737E+009 days)
    Half-Life from Model Lake : 7.167E+011  hours   (2.986E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       4.49e-006       0.499        1000       
   Water     4.73            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  39.2            8.1e+003     0          
     Persistence Time: 2.93e+003 hr

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