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ChemSpider 2D Image | (S)-(5-Methoxy-2-methyl-1-benzofuran-3-yl)(5-nitro-1-benzofuran-2-yl)methanol | C19H15NO6

(S)-(5-Methoxy-2-methyl-1-benzofuran-3-yl)(5-nitro-1-benzofuran-2-yl)methanol

  • Molecular FormulaC19H15NO6
  • Average mass353.326 Da
  • Monoisotopic mass353.089935 Da
  • ChemSpider ID1018027

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-(5-Methoxy-2-methyl-1-benzofuran-3-yl)(5-nitro-1-benzofuran-2-yl)methanol [ACD/IUPAC Name]
(S)-(5-Methoxy-2-methyl-1-benzofuran-3-yl)(5-nitro-1-benzofuran-2-yl)methanol [German] [ACD/IUPAC Name]
(S)-(5-Méthoxy-2-méthyl-1-benzofuran-3-yl)(5-nitro-1-benzofuran-2-yl)méthanol [French] [ACD/IUPAC Name]
2-Benzofuranmethanol, α-(5-methoxy-2-methyl-3-benzofuranyl)-5-nitro-, (αS)- [ACD/Index Name]

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

ZINC00978293 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 485.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 247.4±24.6 °C
Index of Refraction: 1.678
Molar Refractivity: 95.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 407.23
ACD/KOC (pH 5.5): 2568.76
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 407.22
ACD/KOC (pH 7.4): 2568.74
Polar Surface Area: 102 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 253.0±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-012  (Modified Grain method)
    Subcooled liquid VP: 1.11E-010 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):  0.04415
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.074E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -11.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6196
   Biowin2 (Non-Linear Model)     :   0.3603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3676  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0806
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1535
 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):  1.48E-008 Pa (1.11E-010 mm Hg)
  Log Koa (Koawin est  ): 16.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  203 
       Octanol/air (Koa) model:  2.49E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.8956 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.895E+004
      Log Koc:  4.462 

 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 = 1.920 (BCF = 83.23)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.565E+010  hours   (1.069E+009 days)
    Half-Life from Model Lake : 2.799E+011  hours   (1.166E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.00322         1.23         1000       
   Water     10.9            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  4.61            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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