ChemSpider 2D Image | meprylcaine | C14H21NO2

meprylcaine

  • Molecular FormulaC14H21NO2
  • Average mass235.322 Da
  • Monoisotopic mass235.157227 Da
  • ChemSpider ID3925

More details:






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

1-Propanol, 2-methyl-2-(propylamino)-, benzoate (ester) [ACD/Index Name]
213-475-6 [EINECS]
2-Methyl-2-(propylamino)propyl benzoate [ACD/IUPAC Name]
2-Methyl-2-(propylamino)propyl-benzoat [German] [ACD/IUPAC Name]
2-Methyl-2-propylamino-1-propanol Benzoate (Ester)
2-Methyl-2-propylaminopropyl Benzoate
370
495-70-5 [RN]
82YT7WU9PW
b-(n-Propylamino)-b,b-dimethylethyl Benzoate
More...

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

BRN 2581683 [DBID]
NCGC00016551-01 [DBID]
Prestwick0_001064 [DBID]
Prestwick1_001064 [DBID]
SPBio_002964 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 329.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 153.1±23.2 °C
Index of Refraction: 1.502
Molar Refractivity: 69.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.23
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 5.98
ACD/KOC (pH 7.4): 40.23
Polar Surface Area: 38 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 235.2±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000994  (Modified Grain method)
    MP  (exp database):  < 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  572.1
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1218.1 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 :   3.23E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.380E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -5.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9077
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6537  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6319  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6472
   Biowin6 (MITI Non-Linear Model):   0.5597
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4313
 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):  0.133 Pa (0.000994 mm Hg)
  Log Koa (Koawin est  ): 9.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E-005 
       Octanol/air (Koa) model:  0.000275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000817 
       Mackay model           :  0.00181 
       Octanol/air (Koa) model:  0.0215 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.8031 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2220
      Log Koc:  3.346 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.249E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.759  years  
  Kb Half-Life at pH 7:      17.587  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.739 (BCF = 54.82)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.781E+004  hours   (1159 days)
    Half-Life from Model Lake : 3.035E+005  hours   (1.265E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.43  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.0908          3.3          1000       
   Water     16.4            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.55            8.1e+003     0          
     Persistence Time: 1.23e+003 hr




                    

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