ChemSpider 2D Image | MFCD00155624 | C16H29NO5

MFCD00155624

  • Molecular FormulaC16H29NO5
  • Average mass315.405 Da
  • Monoisotopic mass315.204559 Da
  • ChemSpider ID3869919

More details:

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

5-Cyclohexyl-2,4,5-trideoxy-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)pentonic acid [ACD/IUPAC Name]
5-Cyclohexyl-2,4,5-tridesoxy-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)pentonsäure [German] [ACD/IUPAC Name]
98105-45-4 [RN]
Acide 5-cyclohexyl-2,4,5-tridésoxy-4-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)pentonique [French] [ACD/IUPAC Name]
Boc-(3S,4S)-4-amino-5-cyclohexyl-3-hydroxypentanoic acid
Boc-5-Cyclohexylstatine
MFCD00155624
Pentonic acid, 5-cyclohexyl-2,4,5-trideoxy-4-[[(1,1-dimethylethoxy)carbonyl]amino]- [ACD/Index Name]
4-[(TERT-BUTOXYCARBONYL)AMINO]-5-CYCLOHEXYL-3-HYDROXYPENTANOIC ACID
4-{[(TERT-BUTOXY)CARBONYL]AMINO}-5-CYCLOHEXYL-3-HYDROXYPENTANOIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B7032_SIGMA [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: 498.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.2±6.0 kJ/mol
Flash Point: 255.0±27.3 °C
Index of Refraction: 1.498
Molar Refractivity: 82.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 2.82
ACD/KOC (pH 5.5): 28.93
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 281.3±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-009  (Modified Grain method)
    Subcooled liquid VP: 3.17E-008 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):  46.31
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5370.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.858E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -13.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7244
   Biowin2 (Non-Linear Model)     :   0.3958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7679  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9479  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2500
   Biowin6 (MITI Non-Linear Model):   0.1356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2577
 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):  4.23E-006 Pa (3.17E-008 mm Hg)
  Log Koa (Koawin est  ): 17.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.71 
       Octanol/air (Koa) model:  2.98E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.0971 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.89
      Log Koc:  1.612 

 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: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.333E+012  hours   (1.389E+011 days)
    Half-Life from Model Lake : 3.636E+013  hours   (1.515E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       1.83e-007       5.23         1000       
   Water     16.5            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.396           3.24e+003    0          
     Persistence Time: 779 hr

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