ChemSpider 2D Image | (3S,4S)-3-Hydroxy-6-methyl-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)heptanoic acid | C13H25NO5

(3S,4S)-3-Hydroxy-6-methyl-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)heptanoic acid

  • Molecular FormulaC13H25NO5
  • Average mass275.341 Da
  • Monoisotopic mass275.173279 Da
  • ChemSpider ID2036729

  • defined stereocentres - 2 of 2 defined stereocentres

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

(3S,4S)-3-Hydroxy-6-methyl-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)heptanoic acid [ACD/IUPAC Name]
(3S,4S)-3-Hydroxy-6-methyl-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)heptansäure [German] [ACD/IUPAC Name]
Acide (3S,4S)-3-hydroxy-6-méthyl-4-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)heptanoïque [French] [ACD/IUPAC Name]
Heptanoic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-hydroxy-6-methyl-, (3S,4S)- [ACD/Index Name]
(3S,4S)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
(3S,4S)-4-((tert-Butoxycarbonyl)amino)-3-hydroxy-6-methylheptanoic acid
(3s,4s)-4-(boc-amino)-3-hydroxy-6-methyl-heptanoic acid
(3S,4S)-4-(Boc-amino)-3-hydroxy-6-methylheptanoic acid
(3S,4S)-4-(tert-butoxycarbonylamino)-3-hydroxy-6-methylheptanoic acid
(3S,4S)-4-[(tert-butoxycarbonyl)amino]-3-hydroxy-6-methylheptanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

15397_FLUKA [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: 440.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.5±6.0 kJ/mol
    Flash Point: 219.9±27.3 °C
    Index of Refraction: 1.479
    Molar Refractivity: 70.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.83
    ACD/LogD (pH 5.5): 0.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.29
    ACD/LogD (pH 7.4): -1.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 96 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 40.6±3.0 dyne/cm
    Molar Volume: 248.7±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-008  (Modified Grain method)
    Subcooled liquid VP: 7.59E-007 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):  1150
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48154 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.654E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -13.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7435
   Biowin2 (Non-Linear Model)     :   0.5364
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8564  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0057  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2083
   Biowin6 (MITI Non-Linear Model):   0.1407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0220
 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):  0.000101 Pa (7.59E-007 mm Hg)
  Log Koa (Koawin est  ): 15.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0296 
       Octanol/air (Koa) model:  1.34E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.517 
       Mackay model           :  0.703 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.1425 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.61 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.206E+012  hours   (1.336E+011 days)
    Half-Life from Model Lake : 3.498E+013  hours   (1.457E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       1.35e-008       6.24         1000       
   Water     24.8            360          1000       
   Soil      75.1            720          1000       
   Sediment  0.0741          3.24e+003    0          
     Persistence Time: 690 hr

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