ChemSpider 2D Image | tiropramide | C28H41N3O3

tiropramide

  • Molecular FormulaC28H41N3O3
  • Average mass467.643 Da
  • Monoisotopic mass467.314789 Da
  • ChemSpider ID38541

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

3805
55837-29-1 [RN]
a-(Benzoylamino)-4-[2-(diethylamino)ethoxy]-N,N-dipropylbenzenepropanamide
Benzenepropanamide, α-(benzoylamino)-4-[2-(diethylamino)ethoxy]-N,N-dipropyl- [ACD/Index Name]
DL-a-Benzamido-p-[2-(diethylamino)ethoxy]-N,N-dipropylhydrocinnamamide
Nα-Benzoyl-O-[2-(diethylamino)ethyl]-N,N-dipropyltyrosinamid [German] [ACD/IUPAC Name]
Nα-Benzoyl-O-[2-(diethylamino)ethyl]-N,N-dipropyltyrosinamide [ACD/IUPAC Name]
Nα-Benzoyl-O-[2-(diéthylamino)éthyl]-N,N-dipropyltyrosinamide [French] [ACD/IUPAC Name]
O-(2-Diethylaminoethyl)-N-benzoyl-DL-tyrosyl-di-n-propylamide
R7S0904CN2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 4162600 [DBID]
CR 605 [DBID]
CR-605 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 655.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 349.9±31.5 °C
Index of Refraction: 1.541
Molar Refractivity: 138.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.70
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 7.76
ACD/KOC (pH 7.4): 36.45
Polar Surface Area: 62 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 441.1±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-014  (Modified Grain method)
    Subcooled liquid VP: 1.67E-011 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):  0.1038
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71581 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.962E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -12.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0546
   Biowin2 (Non-Linear Model)     :   0.9845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6915  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0491
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2352
 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):  2.23E-009 Pa (1.67E-011 mm Hg)
  Log Koa (Koawin est  ): 17.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E+003 
       Octanol/air (Koa) model:  1.29E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.6253 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.666 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.012E+006
      Log Koc:  6.005 

 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 = 2.947 (BCF = 885.5)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.927E+011  hours   (2.053E+010 days)
    Half-Life from Model Lake : 5.374E+012  hours   (2.239E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.000382        1.33         1000       
   Water     3.35            4.32e+003    1000       
   Soil      87.6            8.64e+003    1000       
   Sediment  9.02            3.89e+004    0          
     Persistence Time: 8.72e+003 hr




                    

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