ChemSpider 2D Image | N-(2-Isopropyl-6-methylphenyl)-3,5-dimethoxybenzamide | C19H23NO3

N-(2-Isopropyl-6-methylphenyl)-3,5-dimethoxybenzamide

  • Molecular FormulaC19H23NO3
  • Average mass313.391 Da
  • Monoisotopic mass313.167786 Da
  • ChemSpider ID618161

More details:






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

Benzamide, 3,5-dimethoxy-N-[2-methyl-6-(1-methylethyl)phenyl]- [ACD/Index Name]
N-(2-Isopropyl-6-methylphenyl)-3,5-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-(2-Isopropyl-6-methylphenyl)-3,5-dimethoxybenzamide [ACD/IUPAC Name]
N-(2-Isopropyl-6-méthylphényl)-3,5-diméthoxybenzamide [French] [ACD/IUPAC Name]
(3,5-dimethoxyphenyl)-N-[6-methyl-2-(methylethyl)phenyl]carboxamide
3,5-dimethoxy-N-(2-methyl-6-propan-2-ylphenyl)benzamide
3,5-dimethoxy-N-[2-methyl-6-(propan-2-yl)phenyl]benzamide
354537-18-1 [RN]
AC1LEA5A
AGN-PC-0JV93X
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15359051 [DBID]
ZINC00098125 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 393.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 191.9±27.9 °C
Index of Refraction: 1.573
Molar Refractivity: 93.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 868.76
ACD/KOC (pH 5.5): 4418.40
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 868.76
ACD/KOC (pH 7.4): 4418.40
Polar Surface Area: 48 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 282.7±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-009  (Modified Grain method)
    Subcooled liquid VP: 2.06E-007 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):  6.541
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1705 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.036E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -9.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1817
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1864  (months      )
   Biowin4 (Primary Survey Model) :   3.6182  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3795
   Biowin6 (MITI Non-Linear Model):   0.1649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7198
 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):  2.75E-005 Pa (2.06E-007 mm Hg)
  Log Koa (Koawin est  ): 13.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.109 
       Octanol/air (Koa) model:  3.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.798 
       Mackay model           :  0.897 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.3493 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.049 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.848 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1533
      Log Koc:  3.186 

 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 = 2.181 (BCF = 151.6)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  9.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.129E+008  hours   (4.704E+006 days)
    Half-Life from Model Lake : 1.232E+009  hours   (5.132E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.000287        2.1          1000       
   Water     8.85            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.39            1.3e+004     0          
     Persistence Time: 2.86e+003 hr




                    

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