ChemSpider 2D Image | pargeverine | C21H23NO3

pargeverine

  • Molecular FormulaC21H23NO3
  • Average mass337.412 Da
  • Monoisotopic mass337.167786 Da
  • ChemSpider ID16732

More details:

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

13479-13-5 [RN]
2-(Dimethylamino)ethyl diphenyl(2-propyn-1-yloxy)acetate [ACD/IUPAC Name]
2-(Dimethylamino)ethyl diphenyl(prop-2-yn-1-yloxy)acetate
2-(Dimethylamino)ethyl-diphenyl(2-propin-1-yloxy)acetat [German] [ACD/IUPAC Name]
a-Phenyl-a-(2-propynyloxy)benzeneacetic Acid 2-(Dimethylamino)ethyl Ester
Benzeneacetic acid, α-phenyl-α-(2-propyn-1-yloxy)-, 2-(dimethylamino)ethyl ester [ACD/Index Name]
Diphényl(2-propyn-1-yloxy)acétate de 2-(diméthylamino)éthyle [French] [ACD/IUPAC Name]
pargeverina [Spanish] [INN]
pargeverine [INN]
pargévérine [French] [INN]
More...

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

2765-97-1,13479-13-5 [DBID]
BE 50 [DBID]
BRN 2226014 [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: 460.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 232.4±27.3 °C
Index of Refraction: 1.556
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 12.69
ACD/KOC (pH 5.5): 40.90
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 632.73
ACD/KOC (pH 7.4): 2039.84
Polar Surface Area: 39 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 302.6±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-007  (Modified Grain method)
    Subcooled liquid VP: 3.19E-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):  293.5
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.108 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.299E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -9.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2807
   Biowin2 (Non-Linear Model)     :   0.1854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1622  (months      )
   Biowin4 (Primary Survey Model) :   3.1485  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2675
   Biowin6 (MITI Non-Linear Model):   0.0580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2575
 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):  0.000425 Pa (3.19E-006 mm Hg)
  Log Koa (Koawin est  ): 12.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00705 
       Octanol/air (Koa) model:  0.292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.203 
       Mackay model           :  0.361 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.3407 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.254 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.305E+004
      Log Koc:  4.116 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.552E-004  L/mol-sec
  Kb Half-Life at pH 8:      61.829  years  
  Kb Half-Life at pH 7:     618.289  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.471 (BCF = 29.6)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.908E+007  hours   (3.295E+006 days)
    Half-Life from Model Lake : 8.627E+008  hours   (3.594E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       9.37e-005       2.51         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.195           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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