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Search term: MF = 'C_{23}H_{23}NO_{2}'

ChemSpider 2D Image | MFCD01350464 | C23H23NO2

MFCD01350464

  • Molecular FormulaC23H23NO2
  • Average mass345.434 Da
  • Monoisotopic mass345.172882 Da
  • ChemSpider ID629556

More details:






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

Benzamide, 4-ethoxy-N,N-bis(phenylmethyl)- [ACD/Index Name]
MFCD01350464
N,N-Dibenzyl-4-ethoxybenzamid [German] [ACD/IUPAC Name]
N,N-Dibenzyl-4-ethoxybenzamide [ACD/IUPAC Name]
N,N-Dibenzyl-4-éthoxybenzamide [French] [ACD/IUPAC Name]
(4-ethoxyphenyl)-N,N-bisbenzylcarboxamide
329059-50-9 [RN]
AC1LF0XU
AGN-PC-0JVFV6
AKOS002707110
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00123278 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 537.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.0±30.1 °C
Index of Refraction: 1.600
Molar Refractivity: 104.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1904.96
ACD/KOC (pH 5.5): 7750.69
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1904.97
ACD/KOC (pH 7.4): 7750.69
Polar Surface Area: 30 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 306.6±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-009  (Modified Grain method)
    Subcooled liquid VP: 8.46E-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):  0.6196
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.027E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -9.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1813
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3675  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6417  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0598
   Biowin6 (MITI Non-Linear Model):   0.0337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5217
 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):  1.13E-005 Pa (8.46E-008 mm Hg)
  Log Koa (Koawin est  ): 14.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.266 
       Octanol/air (Koa) model:  57.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.906 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.1252 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.208 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.069E+005
      Log Koc:  5.316 

 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 = 2.931 (BCF = 853.7)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.993E+008  hours   (8.304E+006 days)
    Half-Life from Model Lake : 2.174E+009  hours   (9.059E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.000521        4.42         1000       
   Water     9.34            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  11.5            8.1e+003     0          
     Persistence Time: 2.07e+003 hr




                    

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