ChemSpider 2D Image | N~2~-[(Benzyloxy)carbonyl]-N-[(1R,2S)-1-(dihydroxyboryl)-2-methylbutyl]-L-alaninamide | C16H25BN2O5

N2-[(Benzyloxy)carbonyl]-N-[(1R,2S)-1-(dihydroxyboryl)-2-methylbutyl]-L-alaninamide

  • Molecular FormulaC16H25BN2O5
  • Average mass336.191 Da
  • Monoisotopic mass336.185638 Da
  • ChemSpider ID4593612

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Carbamic acid, N-[(1S)-2-[[(1R,2S)-1-borono-2-methylbutyl]amino]-1-methyl-2-oxoethyl]-, phenylmethyl ester [ACD/Index Name]
N2-[(Benzyloxy)carbonyl]-N-[(1r,2s)-1-(Dihydroxyboranyl)-2-Methylbutyl]-L-Alaninamide
N2-[(Benzyloxy)carbonyl]-N-[(1R,2S)-1-(dihydroxyboryl)-2-methylbutyl]-L-alaninamid [German] [ACD/IUPAC Name]
N2-[(Benzyloxy)carbonyl]-N-[(1R,2S)-1-(dihydroxyboryl)-2-methylbutyl]-L-alaninamide [ACD/IUPAC Name]
N2-[(Benzyloxy)carbonyl]-N-[(1R,2S)-1-(dihydroxyboryl)-2-méthylbutyl]-L-alaninamide [French] [ACD/IUPAC Name]
0P2

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.519
Molar Refractivity: 88.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.51
ACD/KOC (pH 5.5): 281.04
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.44
ACD/KOC (pH 7.4): 280.00
Polar Surface Area: 108 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 290.6±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-015  (Modified Grain method)
    Subcooled liquid VP: 1.25E-012 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):  143
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.989E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0053
   Biowin2 (Non-Linear Model)     :   0.9767
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3773  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7666  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3209
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7084
 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):  1.67E-010 Pa (1.25E-012 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+004 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.3447 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.728E+004
      Log Koc:  4.571 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.992E-004  L/mol-sec
  Kb Half-Life at pH 8:      31.412  years  
  Kb Half-Life at pH 7:     314.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.850 (BCF = 7.087)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-017 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.397E+013  hours   (2.249E+012 days)
    Half-Life from Model Lake : 5.888E+014  hours   (2.453E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.000212        5.31         1000       
   Water     22.9            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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