ChemSpider 2D Image | 3,4,5-Triethoxy-N-(1-methoxy-2-propanyl)benzamide | C17H27NO5

3,4,5-Triethoxy-N-(1-methoxy-2-propanyl)benzamide

  • Molecular FormulaC17H27NO5
  • Average mass325.400 Da
  • Monoisotopic mass325.188934 Da
  • ChemSpider ID2179041

More details:






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

3,4,5-Triethoxy-N-(1-methoxy-2-propanyl)benzamid [German] [ACD/IUPAC Name]
3,4,5-Triethoxy-N-(1-methoxy-2-propanyl)benzamide [ACD/IUPAC Name]
3,4,5-Triéthoxy-N-(1-méthoxy-2-propanyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4,5-triethoxy-N-(2-methoxy-1-methylethyl)- [ACD/Index Name]
3,4,5-triethoxy-N-(1-methoxypropan-2-yl)benzamide
3,4,5-triethoxy-N-(2-methoxy-1-methylethyl)benzamide
3,4,5-Triethoxy-N-(2-methoxy-1-methyl-ethyl)-benzamide
349441-48-1 [RN]
MFCD02862340
N-(2-methoxy-isopropyl)(3,4,5-triethoxyphenyl)carboxamide

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

AJ-292/42062819 [DBID]
MLS000111264 [DBID]
SMR000107190 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 407.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 200.4±28.7 °C
Index of Refraction: 1.493
Molar Refractivity: 89.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.60
ACD/KOC (pH 5.5): 334.51
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.60
ACD/KOC (pH 7.4): 334.51
Polar Surface Area: 66 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 307.6±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.39E-009  (Modified Grain method)
    Subcooled liquid VP: 4.49E-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):  88.79
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.901 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.046E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -11.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8511
   Biowin2 (Non-Linear Model)     :   0.9878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2428  (months      )
   Biowin4 (Primary Survey Model) :   3.8053  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6233
   Biowin6 (MITI Non-Linear Model):   0.4586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1056
 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):  5.99E-005 Pa (4.49E-007 mm Hg)
  Log Koa (Koawin est  ): 14.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0501 
       Octanol/air (Koa) model:  26.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.644 
       Mackay model           :  0.8 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.3328 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.877 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.722 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  429
      Log Koc:  2.632 

 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 = 1.095 (BCF = 12.45)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.173E+010  hours   (9.055E+008 days)
    Half-Life from Model Lake : 2.371E+011  hours   (9.878E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       1.05e-006       1.75         1000       
   Water     17              1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 2.22e+003 hr




                    

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