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ChemSpider 2D Image | 1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanyl pivalate | C21H29NO3

1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanyl pivalate

  • Molecular FormulaC21H29NO3
  • Average mass343.460 Da
  • Monoisotopic mass343.214752 Da
  • ChemSpider ID77696

More details:

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

1-(((1-Methylethyl)amino)methyl)-2-(1-naphthalenyloxy)ethyl 2,2-dimethylpropanoate
1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanyl pivalate [ACD/IUPAC Name]
1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanylpivalat [German] [ACD/IUPAC Name]
1-(Isopropylamino)-3-(naphthalen-1-yloxy)propan-2-yl pivalate
1-[[(1-Methylethyl)amino]methyl]-2-(1-naphthalenyloxy)ethyl 2,2-dimethylpropanoate
111422-10-7 [RN]
Pivalate de 1-(isopropylamino)-3-(1-naphtyloxy)-2-propanyle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, 1-(((1-methylethyl)amino)methyl)-2-(1-naphthalenyloxy)ethyl ester
Propanoic acid, 2,2-dimethyl-, 2-[(1-methylethyl)amino]-1-[(1-naphthalenyloxy)methyl]ethyl ester [ACD/Index Name]
2-[(methylethyl)amino]-1-(naphthyloxymethyl)ethyl 2,2-dimethylpropanoate
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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: 466.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.0±25.9 °C
Index of Refraction: 1.541
Molar Refractivity: 102.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 3.69
ACD/KOC (pH 5.5): 12.91
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 88.59
ACD/KOC (pH 7.4): 309.71
Polar Surface Area: 48 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 325.7±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-007  (Modified Grain method)
    Subcooled liquid VP: 2.8E-006 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):  3.975
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5635 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 :   1.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.614E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -8.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8600
   Biowin2 (Non-Linear Model)     :   0.9791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3346  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3873
   Biowin6 (MITI Non-Linear Model):   0.1291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3166
 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):  0.000373 Pa (2.8E-006 mm Hg)
  Log Koa (Koawin est  ): 13.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00804 
       Octanol/air (Koa) model:  4.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.225 
       Mackay model           :  0.391 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 304.2663 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.310 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.308 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.8E+004
      Log Koc:  4.681 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.391E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.001  years  
  Kb Half-Life at pH 7:      50.014  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.123 (BCF = 1328)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.894E+006  hours   (3.706E+005 days)
    Half-Life from Model Lake : 9.703E+007  hours   (4.043E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.00098         0.844        1000       
   Water     8.46            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  17.7            8.1e+003     0          
     Persistence Time: 2.17e+003 hr

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