Found 4849 results

Search term: MF = 'C_{21}H_{27}NO_{4}'
ChemSpider 2D Image | N-(2,3-Dimethylphenyl)-3,4,5-triethoxybenzamide | C21H27NO4

N-(2,3-Dimethylphenyl)-3,4,5-triethoxybenzamide

  • Molecular FormulaC21H27NO4
  • Average mass357.443 Da
  • Monoisotopic mass357.194000 Da
  • ChemSpider ID1026699

More details:

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

Benzamide, N-(2,3-dimethylphenyl)-3,4,5-triethoxy- [ACD/Index Name]
N-(2,3-Dimethylphenyl)-3,4,5-triethoxybenzamid [German] [ACD/IUPAC Name]
N-(2,3-Dimethylphenyl)-3,4,5-triethoxybenzamide [ACD/IUPAC Name]
N-(2,3-Diméthylphényl)-3,4,5-triéthoxybenzamide [French] [ACD/IUPAC Name]
346725-68-6 [RN]
AC1LOF8Y
AC1Q360O
AGN-PC-0K26DT
MFCD01243806
MolPort-001-488-437
More...

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

AK-968/11840345 [DBID]
BIM-0030257.P001 [DBID]
CBMicro_030301 [DBID]
CDS1_004637 [DBID]
DivK1c_005677 [DBID]
ZINC00994541 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 444.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.2±3.0 kJ/mol
    Flash Point: 222.5±28.7 °C
    Index of Refraction: 1.561
    Molar Refractivity: 104.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.15
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 478.38
    ACD/KOC (pH 5.5): 2882.61
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 478.38
    ACD/KOC (pH 7.4): 2882.60
    Polar Surface Area: 57 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 322.4±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-010  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  1.403
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015856 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.464E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -10.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2926
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0310  (months      )
   Biowin4 (Primary Survey Model) :   3.6317  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6345
   Biowin6 (MITI Non-Linear Model):   0.4067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5792
 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):  2.37E-006 Pa (1.78E-008 mm Hg)
  Log Koa (Koawin est  ): 14.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26 
       Octanol/air (Koa) model:  138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.9967 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.029E+004
      Log Koc:  4.012 

 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 = 2.546 (BCF = 351.4)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.535E+009  hours   (6.397E+007 days)
    Half-Life from Model Lake : 1.675E+010  hours   (6.979E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.000237        1.77         1000       
   Water     8.21            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.19            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement