ChemSpider 2D Image | Bietamiverine | C19H30N2O2

Bietamiverine

  • Molecular FormulaC19H30N2O2
  • Average mass318.454 Da
  • Monoisotopic mass318.230713 Da
  • ChemSpider ID65050

More details:

Featured data source
The Merck Index Online

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

1-Piperidineacetic acid, α-phenyl-, 2-(diethylamino)ethyl ester [ACD/Index Name]
2-(Diethylamino)ethyl phenyl(1-piperidinyl)acetate [ACD/IUPAC Name]
2-(Diethylamino)ethyl phenyl(piperidin-1-yl)acetate
2-(Diethylamino)ethyl-phenyl(1-piperidinyl)acetat [German] [ACD/IUPAC Name]
207-538-7 [EINECS]
2-Diethylaminoethyl α-phenyl-1-piperidineacetate
479-81-2 [RN]
4MGI916O6Y
a-Phenyl-1-piperidineacetic Acid 2-(Diethylamino)ethyl Ester
b-Diethylaminoethyl a-(1-Piperidyl)phenylacetate
More...

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

669 [DBID]
60H1Z03F05 [DBID]
FDJ32Q39YG [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: 417.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 206.3±25.9 °C
Index of Refraction: 1.531
Molar Refractivity: 93.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 3.19
ACD/KOC (pH 7.4): 23.75
Polar Surface Area: 33 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 302.8±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-005  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  65 @ 1 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  162.1
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1159 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 :   1.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.774E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -8.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4877
   Biowin2 (Non-Linear Model)     :   0.4798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1480  (months      )
   Biowin4 (Primary Survey Model) :   3.0461  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2672
   Biowin6 (MITI Non-Linear Model):   0.1092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0229
 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):  0.00195 Pa (1.46E-005 mm Hg)
  Log Koa (Koawin est  ): 11.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  0.0635 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0527 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.836 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.0553 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.648 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.59E+004
      Log Koc:  4.555 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.193E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.842  years  
  Kb Half-Life at pH 7:      18.416  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.805 (BCF = 63.89)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.219E+006  hours   (2.591E+005 days)
    Half-Life from Model Lake : 6.785E+007  hours   (2.827E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.000814        1.3          1000       
   Water     9.89            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.454           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

Click to predict properties on the Chemicalize site


Advertisement