ChemSpider 2D Image | tert-butyl 4-(2-propynylamino)benzoate | C14H17NO2

tert-butyl 4-(2-propynylamino)benzoate

  • Molecular FormulaC14H17NO2
  • Average mass231.290 Da
  • Monoisotopic mass231.125931 Da
  • ChemSpider ID8258159

More details:

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

112888-76-3 [RN]
2-Methyl-2-propanyl 4-(2-propyn-1-ylamino)benzoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-(2-propin-1-ylamino)benzoat [German] [ACD/IUPAC Name]
4-(2-Propyn-1-ylamino)benzoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(2-propyn-1-ylamino)-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-butyl 4-(2-propynylamino)benzoate
tert-Butyl 4-(prop-2-yn-1-ylamino)benzoate
[112888-76-3] [RN]
MFCD11973652
t-Butyl 4-(prop-2-ynylamino)benzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 357.7±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.3±3.0 kJ/mol
    Flash Point: 170.1±23.7 °C
    Index of Refraction: 1.557
    Molar Refractivity: 68.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 165.90
    ACD/KOC (pH 5.5): 1350.73
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 165.90
    ACD/KOC (pH 7.4): 1350.74
    Polar Surface Area: 38 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 42.5±3.0 dyne/cm
    Molar Volume: 213.1±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000168  (Modified Grain method)
    Subcooled liquid VP: 0.000768 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):  35.48
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.441E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -6.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3939
   Biowin2 (Non-Linear Model)     :   0.5433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4812  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4812  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3612
   Biowin6 (MITI Non-Linear Model):   0.1730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1986
 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):  0.102 Pa (0.000768 mm Hg)
  Log Koa (Koawin est  ): 9.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E-005 
       Octanol/air (Koa) model:  0.00118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00106 
       Mackay model           :  0.00234 
       Octanol/air (Koa) model:  0.0863 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.0746 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.331 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): 0.0017 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  421.7
      Log Koc:  2.625 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.363E-004  L/mol-sec
  Kb Half-Life at pH 8:      92.938  years  
  Kb Half-Life at pH 7:     929.377  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.938 (BCF = 86.79)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   6.5E+004  hours   (2708 days)
    Half-Life from Model Lake : 7.092E+005  hours   (2.955E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.54  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.0667          4.66         1000       
   Water     13.9            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.855           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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