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ChemSpider 2D Image | N-(2,5-Dimethoxyphenyl)-4-methylbenzamide | C16H17NO3

N-(2,5-Dimethoxyphenyl)-4-methylbenzamide

  • Molecular FormulaC16H17NO3
  • Average mass271.311 Da
  • Monoisotopic mass271.120850 Da
  • ChemSpider ID463211

More details:

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

Benzamide, N-(2,5-dimethoxyphenyl)-4-methyl- [ACD/Index Name]
MFCD00686767 [MDL number]
N-(2,5-Dimethoxyphenyl)-4-methylbenzamid [German] [ACD/IUPAC Name]
N-(2,5-Dimethoxyphenyl)-4-methylbenzamide [ACD/IUPAC Name]
N-(2,5-Dimethoxy-phenyl)-4-methyl-benzamide
N-(2,5-Diméthoxyphényl)-4-méthylbenzamide [French] [ACD/IUPAC Name]
262436-41-9 [RN]
N-(2,5-dimethoxyphenyl)(4-methylphenyl)carboxamide

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

BAS 00342387 [DBID]
ZINC00038712 [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: 355.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 168.7±27.9 °C
Index of Refraction: 1.595
Molar Refractivity: 79.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 230.20
ACD/KOC (pH 5.5): 1707.64
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 230.20
ACD/KOC (pH 7.4): 1707.63
Polar Surface Area: 48 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 232.6±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-008  (Modified Grain method)
    Subcooled liquid VP: 1.01E-006 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):  66.7
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5016 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.231E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -9.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1470
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3543  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7474  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5219
   Biowin6 (MITI Non-Linear Model):   0.3569
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5747
 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):  0.000135 Pa (1.01E-006 mm Hg)
  Log Koa (Koawin est  ): 12.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0223 
       Octanol/air (Koa) model:  0.902 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.446 
       Mackay model           :  0.641 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.8868 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.028 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.543 (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 = 1.491 (BCF = 30.98)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.043E+008  hours   (8.513E+006 days)
    Half-Life from Model Lake : 2.229E+009  hours   (9.287E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       7.66e-005       2.06         1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.222           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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