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ChemSpider 2D Image | N-(3-Hydroxyphenyl)-3,4-dimethoxybenzamide | C15H15NO4

N-(3-Hydroxyphenyl)-3,4-dimethoxybenzamide

  • Molecular FormulaC15H15NO4
  • Average mass273.284 Da
  • Monoisotopic mass273.100098 Da
  • ChemSpider ID670559

More details:

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

Benzamide, N-(3-hydroxyphenyl)-3,4-dimethoxy- [ACD/Index Name]
N-(3-Hydroxyphenyl)-3,4-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-(3-Hydroxyphenyl)-3,4-dimethoxybenzamide [ACD/IUPAC Name]
N-(3-Hydroxyphényl)-3,4-diméthoxybenzamide [French] [ACD/IUPAC Name]
313552-14-6 [RN]
AC1LG8BW
AGN-PC-0JW4BQ
CHEMBL476845
CTK4G6937
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL476845/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/09162004 [DBID]
BAS 00315870 [DBID]
ZINC00243741 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 387.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 188.3±27.9 °C
    Index of Refraction: 1.627
    Molar Refractivity: 76.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.39
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 30.41
    ACD/KOC (pH 5.5): 401.00
    ACD/LogD (pH 7.4): 2.25
    ACD/BCF (pH 7.4): 30.10
    ACD/KOC (pH 7.4): 396.90
    Polar Surface Area: 68 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 214.7±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.02E-010  (Modified Grain method)
    Subcooled liquid VP: 4.21E-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):  892
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  336.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.830E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -13.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2072
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4812  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8528  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5388
   Biowin6 (MITI Non-Linear Model):   0.3859
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1222
 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):  5.61E-006 Pa (4.21E-008 mm Hg)
  Log Koa (Koawin est  ): 15.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.534 
       Octanol/air (Koa) model:  437 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 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): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  304.2
      Log Koc:  2.483 

 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 = 0.466 (BCF = 2.921)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.175E+012  hours   (9.063E+010 days)
    Half-Life from Model Lake : 2.373E+013  hours   (9.887E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.43e-007       1.27         1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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