ChemSpider 2D Image | 3-tert-Butoxycarbonylamino-3-(4-isopropylphenyl)-propionic acid | C17H25NO4

3-tert-Butoxycarbonylamino-3-(4-isopropylphenyl)-propionic acid

  • Molecular FormulaC17H25NO4
  • Average mass307.385 Da
  • Monoisotopic mass307.178345 Da
  • ChemSpider ID2037565

More details:

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

3-(4-Isopropylphenyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoic acid [ACD/IUPAC Name]
3-(4-Isopropylphenyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propansäure [German] [ACD/IUPAC Name]
3-[(tert-Butoxycarbonyl)amino]-3-(4-isopropylphenyl)propanoic acid
3-tert-Butoxycarbonylamino-3-(4-isopropylphenyl)-propionic acid
453557-73-8 [RN]
Acide 3-(4-isopropylphényl)-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(1-methylethyl)- [ACD/Index Name]
β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-(1-methylethyl)benzenepropanoic acid
MFCD03001287 [MDL number]
[453557-73-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 451.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 227.1±27.3 °C
    Index of Refraction: 1.519
    Molar Refractivity: 84.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 13.17
    ACD/KOC (pH 5.5): 93.59
    ACD/LogD (pH 7.4): 0.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.57
    Polar Surface Area: 76 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 40.9±3.0 dyne/cm
    Molar Volume: 279.1±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-007  (Modified Grain method)
    Subcooled liquid VP: 5.54E-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):  7.829
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.072 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.369E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -10.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6242
   Biowin2 (Non-Linear Model)     :   0.2995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5508  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7615  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0678
   Biowin6 (MITI Non-Linear Model):   0.0540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1132
 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):  0.000739 Pa (5.54E-006 mm Hg)
  Log Koa (Koawin est  ): 15.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00406 
       Octanol/air (Koa) model:  269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.128 
       Mackay model           :  0.245 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.3212 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.233 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1212
      Log Koc:  3.083 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.091E-006  L/mol-sec
  Kb Half-Life at pH 8:    3605.720  years  
  Kb Half-Life at pH 7: 3.606E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.259E+009  hours   (1.358E+008 days)
    Half-Life from Model Lake : 3.555E+010  hours   (1.481E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       2.65e-006       8.47         1000       
   Water     10.7            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.59            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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