ChemSpider 2D Image | N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L-LEUCINE BORONIC ACID | C23H32BN3O5

N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L-LEUCINE BORONIC ACID

  • Molecular FormulaC23H32BN3O5
  • Average mass441.328 Da
  • Monoisotopic mass441.243500 Da
  • ChemSpider ID343397

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R)-3-METHYL-1-{[N-(MORPHOLIN-4-YLCARBONYL)-3-(1-NAPHTHYL)-D-ALANYL]AMINO}BUTYLBORONIC ACID
[(1R)-3-Methyl-1-{[N-(4-morpholinylcarbonyl)-3-(1-naphthyl)-D-alanyl]amino}butyl]boronic acid [ACD/IUPAC Name]
[(1R)-3-Methyl-1-{[N-(4-morpholinylcarbonyl)-3-(1-naphthyl)-D-alanyl]amino}butyl]borsäure [German] [ACD/IUPAC Name]
Acide [(1R)-3-méthyl-1-{[N-(4-morpholinylcarbonyl)-3-(1-naphtyl)-D-alanyl]amino}butyl]boronique [French] [ACD/IUPAC Name]
Boronic acid, B-[(1R)-3-methyl-1-[[(2R)-2-[(4-morpholinylcarbonyl)amino]-3-(1-naphthalenyl)-1-oxopropyl]amino]butyl]- [ACD/Index Name]
N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L-LEUCINE BORONIC ACID
(1R)-3-methyl-1-[(2R)-2-(morpholine-4-carbonylamino)-3-(naphthalen-1-yl)propanamido]butylboronic acid
[(1R)-3-methyl-1-[(2R)-2-[(morpholine-4-carbonyl)amino]-3-(naphthalen-1-yl)propanamido]butyl]boronic acid
[(1R)-3-methyl-1-[(2R)-2-{[(morpholin-4-yl)carbonyl]amino}-3-(naphthalen-1-yl)propanamido]butyl]boronic acid
Boronic acid, [1-[[3-(1-naphthalenyl)-2-[(4-morpholinyl carbonyl)amino]-1-oxopropyl]amino]-3-methylbutyl]-, D-(S)-

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

NCI60_029006 [DBID]
NSC681231 [DBID]

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: 1.582
Molar Refractivity: 121.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.35
ACD/KOC (pH 5.5): 1028.38
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 112.92
ACD/KOC (pH 7.4): 1024.53
Polar Surface Area: 111 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 363.0±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  727.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.74E-022  (Modified Grain method)
    Subcooled liquid VP: 1.99E-018 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):  3.554
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4646e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.591E-022 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)         :   0.4549
   Biowin2 (Non-Linear Model)     :   0.0317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0861  (months      )
   Biowin4 (Primary Survey Model) :   3.3382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4938
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8896
 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):  2.65E-016 Pa (1.99E-018 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+010 
       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 = 132.0632 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.972 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    :  1.944E+005
      Log Koc:  5.289 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.714 (BCF = 51.74)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-022 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 7.729E+018  hours   (3.22E+017 days)
    Half-Life from Model Lake : 8.431E+019  hours   (3.513E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.000894        1.94         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.351           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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