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ChemSpider 2D Image | PRL-8-53 | C18H21NO2

PRL-8-53

  • Molecular FormulaC18H21NO2
  • Average mass283.365 Da
  • Monoisotopic mass283.157227 Da
  • ChemSpider ID36560

More details:

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

3-{2-[Benzyl(méthyl)amino]éthyl}benzoate de méthyle [French] [ACD/IUPAC Name]
51352-88-6 [RN]
Benzoic acid, 3-[2-[methyl(phenylmethyl)amino]ethyl]-, methyl ester [ACD/Index Name]
Methyl 3-[2-[methyl(phenylmethyl)amino]ethyl]benzoate
Methyl 3-{2-[benzyl(methyl)amino]ethyl}benzoate [ACD/IUPAC Name]
Methyl-3-{2-[benzyl(methyl)amino]ethyl}benzoat [German] [ACD/IUPAC Name]
PRL-8-53 [Wiki]
[51352-88-6] [RN]
MFCD04108363

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 398.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 134.0±16.8 °C
Index of Refraction: 1.565
Molar Refractivity: 85.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 1.80
ACD/KOC (pH 5.5): 9.48
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 84.89
ACD/KOC (pH 7.4): 446.56
Polar Surface Area: 30 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 261.1±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-006  (Modified Grain method)
    Subcooled liquid VP: 2.87E-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):  142.9
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.529 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 :   2.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.671E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -7.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7643
   Biowin2 (Non-Linear Model)     :   0.9615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4055  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1408
   Biowin6 (MITI Non-Linear Model):   0.0602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9699
 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):  0.00383 Pa (2.87E-005 mm Hg)
  Log Koa (Koawin est  ): 10.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000784 
       Octanol/air (Koa) model:  0.0107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0275 
       Mackay model           :  0.059 
       Octanol/air (Koa) model:  0.461 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.9181 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.367 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0433 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.28E+004
      Log Koc:  4.358 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.458E-002  L/mol-sec
  Kb Half-Life at pH 8:     231.997  days   
  Kb Half-Life at pH 7:       6.352  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.040 (BCF = 109.5)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.831E+005  hours   (2.013E+004 days)
    Half-Life from Model Lake : 5.271E+006  hours   (2.196E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.0137          2.73         1000       
   Water     12.3            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  1.02            8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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