ChemSpider 2D Image | 7-Chloro-2-(4-methoxybenzyl)-3-methyl-5-propyl-1-benzofuran-4-ol | C20H21ClO3

7-Chloro-2-(4-methoxybenzyl)-3-methyl-5-propyl-1-benzofuran-4-ol

  • Molecular FormulaC20H21ClO3
  • Average mass344.832 Da
  • Monoisotopic mass344.117920 Da
  • ChemSpider ID113606

More details:

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

4-Benzofuranol, 7-chloro-2-((4-methoxyphenyl)methyl)-3-methyl-5-propyl-
4-Benzofuranol, 7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-5-propyl- [ACD/Index Name]
7-Chlor-2-(4-methoxybenzyl)-3-methyl-5-propyl-1-benzofuran-4-ol [German] [ACD/IUPAC Name]
7-Chloro-2-((4-methoxyphenyl)methyl)-3-methyl-5-propyl-4-benzofuranol
7-Chloro-2-(4-methoxybenzyl)-3-methyl-5-propyl-1-benzofuran-4-ol [ACD/IUPAC Name]
7-Chloro-2-(4-méthoxybenzyl)-3-méthyl-5-propyl-1-benzofuran-4-ol [French] [ACD/IUPAC Name]
102612-16-8 [RN]
4-Benzofuranol, 7-chloro-2-((4-methoxyphenyl)methyl)-3-methyl-5-propyl -
7-Chloro-2-((4-methoxyphenyl)methyl)-3-methyl-5-propyl-4-benzo[b]furanol
7-Chloro-2-(4-methoxybenzyl)-3-methyl-5-propylbenzofuran-4-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L 656224 [DBID]
L-656224 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 379.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 183.1±19.3 °C
Index of Refraction: 1.603
Molar Refractivity: 98.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.76
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 27521.34
ACD/KOC (pH 5.5): 52416.11
ACD/LogD (pH 7.4): 6.14
ACD/BCF (pH 7.4): 26918.85
ACD/KOC (pH 7.4): 51268.63
Polar Surface Area: 43 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 285.7±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) =  7.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.5E-010  (Modified Grain method)
    Subcooled liquid VP: 5.42E-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):  0.0212
       log Kow used: 7.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025574 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.033E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.12  (KowWin est)
  Log Kaw used:  -7.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8127
   Biowin2 (Non-Linear Model)     :   0.7280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0042  (months      )
   Biowin4 (Primary Survey Model) :   3.0961  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0267
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5331
 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):  7.23E-006 Pa (5.42E-008 mm Hg)
  Log Koa (Koawin est  ): 14.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.415 
       Octanol/air (Koa) model:  173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.7032 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.316E+006
      Log Koc:  6.119 

 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 = 4.651 (BCF = 4.481e+004)
       log Kow used: 7.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.374E+006  hours   (9.891E+004 days)
    Half-Life from Model Lake :  2.59E+007  hours   (1.079E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.0073          1.11         1000       
   Water     1.43            1.44e+003    1000       
   Soil      34.8            2.88e+003    1000       
   Sediment  63.7            1.3e+004     0          
     Persistence Time: 5.05e+003 hr

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