ChemSpider 2D Image | propanidid | C18H27NO5

propanidid

  • Molecular FormulaC18H27NO5
  • Average mass337.411 Da
  • Monoisotopic mass337.188934 Da
  • ChemSpider ID14283

More details:



Featured data source



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

[3-Methoxy-4-[(N,N-diethylcarbamido)methoxy]phenyl]acetic Acid n-Propyl Ester
[4-[(Diethylcarbamoyl)methoxy]-3-methoxyphenyl]acetic Acid Propyl Ester
{4-[2-(Diéthylamino)-2-oxoéthoxy]-3-méthoxyphényl}acétate de propyle [French] [ACD/IUPAC Name]
13245 R. P.
1421-14-3 [RN]
1639
215-822-7 [EINECS]
4-[2-(Diethylamino)-2-oxoethoxy]-3-methoxybenzeneacetic Acid Propyl Ester
Benzeneacetic acid, 4-(2-(diethylamino)-2-oxoethoxy)-3-methoxy-, propyl ester
Benzeneacetic acid, 4-[2-(diethylamino)-2-oxoethoxy]-3-methoxy-, propyl ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO82L471NS [DBID]
TH 2180 [DBID]
BAY 1420 [DBID]
Bayer 1420 [DBID]
BRN 2952046 [DBID]
FBA 1420 [DBID]
TH-2180 [DBID]
UNII:AO82L471NS [DBID]
UNII-AO82L471NS [DBID]
WH 5668 [DBID]
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2435 (estimated with error: 89) NIST Spectra mainlib_298761
      2443 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 240 C; CAS no: 1421143; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2420 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 1421143; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      2450 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 1421143; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      2433 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 1421143; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 459.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 231.8±27.3 °C
Index of Refraction: 1.503
Molar Refractivity: 91.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.57
ACD/KOC (pH 5.5): 475.37
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.57
ACD/KOC (pH 7.4): 475.37
Polar Surface Area: 65 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 310.2±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-006  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  211 @ 0.7 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  69.4
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.683 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.97E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.892E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -10.487  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2897
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3484  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8810  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7868
   Biowin6 (MITI Non-Linear Model):   0.7726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1997
 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):  0.000185 Pa (1.39E-006 mm Hg)
  Log Koa (Koawin est  ): 12.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  1.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.369 
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.3929 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.057 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1286
      Log Koc:  3.109 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.719E-001  L/mol-sec
  Kb Half-Life at pH 8:      46.664  days   
  Kb Half-Life at pH 7:       1.278  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.127 (BCF = 13.4)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  7.97E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.349E+009  hours   (5.623E+007 days)
    Half-Life from Model Lake : 1.472E+010  hours   (6.134E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       6.99e-006       4.11         1000       
   Water     17.4            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.6e+003 hr




                    

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