ChemSpider 2D Image | 1-Pyrrolidinyl(3,4,5-triethoxyphenyl)methanone | C17H25NO4

1-Pyrrolidinyl(3,4,5-triethoxyphenyl)methanone

  • Molecular FormulaC17H25NO4
  • Average mass307.385 Da
  • Monoisotopic mass307.178345 Da
  • ChemSpider ID758787

More details:

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

1-Pyrrolidinyl(3,4,5-triethoxyphenyl)methanon [German] [ACD/IUPAC Name]
1-Pyrrolidinyl(3,4,5-triethoxyphenyl)methanone [ACD/IUPAC Name]
1-Pyrrolidinyl(3,4,5-triéthoxyphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, 1-pyrrolidinyl(3,4,5-triethoxyphenyl)- [ACD/Index Name]
1-(3,4,5-triethoxybenzoyl)pyrrolidine
349115-23-7 [RN]
AC1LHTGB
AGN-PC-0JXB5M
CHEMBL1447437
MFCD01341113
More...

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

AK-968/11992122 [DBID]
BIM-0028734.P001 [DBID]
CBMicro_028748 [DBID]
MLS000061237 [DBID]
SMR000070106 [DBID]
ZINC00433960 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 464.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 234.7±28.7 °C
    Index of Refraction: 1.527
    Molar Refractivity: 85.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 74.30
    ACD/KOC (pH 5.5): 760.09
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 74.30
    ACD/KOC (pH 7.4): 760.09
    Polar Surface Area: 48 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 278.3±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-007  (Modified Grain method)
    Subcooled liquid VP: 4.14E-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):  69.25
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.104E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -9.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2071
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2913  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8410  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7548
   Biowin6 (MITI Non-Linear Model):   0.7386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0294
 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):  0.000552 Pa (4.14E-006 mm Hg)
  Log Koa (Koawin est  ): 12.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00543 
       Octanol/air (Koa) model:  0.568 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.164 
       Mackay model           :  0.303 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.8268 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.004 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3815
      Log Koc:  3.582 

 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 = 1.289 (BCF = 19.43)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.553E+008  hours   (1.064E+007 days)
    Half-Life from Model Lake : 2.786E+009  hours   (1.161E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       4.06e-005       2.01         1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement