ChemSpider 2D Image | Minepentate | C18H27NO3

Minepentate

  • Molecular FormulaC18H27NO3
  • Average mass305.412 Da
  • Monoisotopic mass305.199097 Da
  • ChemSpider ID64880

More details:

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

13877-99-1 [RN]
1-Phénylcyclopentanecarboxylate de 2-[2-(diméthylamino)éthoxy]éthyle [French] [ACD/IUPAC Name]
2-[2-(Dimethylamino)ethoxy]ethyl 1-phenylcyclopentanecarboxylate [ACD/IUPAC Name]
2-[2-(Dimethylamino)ethoxy]ethyl-1-phenylcyclopentancarboxylat [German] [ACD/IUPAC Name]
2ZBF31C62F
Cyclopentanecarboxylic acid, 1-phenyl-, 2-[2-(dimethylamino)ethoxy]ethyl ester [ACD/Index Name]
Minepentate [BAN] [INN]
minépentate [French] [INN]
Minepentato [Spanish] [INN]
Minepentatum [Latin] [INN]
More...

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

2411 [DBID]
UCB 1549 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 408.4±30.0 °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: 200.8±24.6 °C
Index of Refraction: 1.522
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.26
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 4.25
ACD/KOC (pH 7.4): 39.97
Polar Surface Area: 39 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 285.1±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-006  (Modified Grain method)
    Subcooled liquid VP: 3.69E-005 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):  197
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  434.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.895E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -8.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1679
   Biowin2 (Non-Linear Model)     :   0.0560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2109  (months      )
   Biowin4 (Primary Survey Model) :   3.1898  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4500
   Biowin6 (MITI Non-Linear Model):   0.2517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4526
 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):  0.00492 Pa (3.69E-005 mm Hg)
  Log Koa (Koawin est  ): 11.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00061 
       Octanol/air (Koa) model:  0.0527 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0215 
       Mackay model           :  0.0465 
       Octanol/air (Koa) model:  0.808 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.6982 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.046 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.034 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2188
      Log Koc:  3.340 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.104E-001  L/mol-sec
  Kb Half-Life at pH 8:      72.641  days   
  Kb Half-Life at pH 7:       1.989  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.798 (BCF = 62.86)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.168E+006  hours   (2.153E+005 days)
    Half-Life from Model Lake : 5.638E+007  hours   (2.349E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.000985        2.09         1000       
   Water     9.89            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.443           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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