ChemSpider 2D Image | 4-(D-Alanylamino)-2-amino-2,4-dideoxy-beta-L-arabinopyranose | C8H17N3O4

4-(D-Alanylamino)-2-amino-2,4-dideoxy-β-L-arabinopyranose

  • Molecular FormulaC8H17N3O4
  • Average mass219.238 Da
  • Monoisotopic mass219.121902 Da
  • ChemSpider ID34928
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

4-(D-Alanylamino)-2-amino-2,4-dideoxy-β-L-arabinopyranose [ACD/IUPAC Name]
4-(D-Alanylamino)-2-amino-2,4-didesoxy-β-L-arabinopyranose [German] [ACD/IUPAC Name]
4-(D-Alanylamino)-2-amino-2,4-didésoxy-β-L-arabinopyranose [French] [ACD/IUPAC Name]
β-L-Arabinopyranose, 2-amino-4-[[(2R)-2-amino-1-oxopropyl]amino]-2,4-dideoxy- [ACD/Index Name]
(2R)-2-AMINO-N-[(3S,4R,5R,6S)-5-AMINO-4,6-DIHYDROXYOXAN-3-YL]PROPANAMIDE
(R)-2-amino-4-[(2-aminopropionyl)amino]-2,4-dideoxy-L-arabinose
38819-28-2 [RN]
4-N-D-Alanyl-2,4-diamino-2,4-dideoxy-L-arabinose
Prumycin

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 546.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 95.0±6.0 kJ/mol
Flash Point: 284.6±30.1 °C
Index of Refraction: 1.577
Molar Refractivity: 52.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 7
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -2.66
ACD/LogD (pH 5.5): -6.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 131 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 68.3±5.0 dyne/cm
Molar Volume: 159.3±5.0 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) =  -2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-010  (Modified Grain method)
    Subcooled liquid VP: 6.48E-009 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):  5.421e+005
       log Kow used: -2.93 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.876E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.93  (KowWin est)
  Log Kaw used:  -21.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1311
   Biowin2 (Non-Linear Model)     :   0.9737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0206  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0726  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5961
   Biowin6 (MITI Non-Linear Model):   0.1248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4234
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.64E-007 Pa (6.48E-009 mm Hg)
  Log Koa (Koawin est  ): 18.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47 
       Octanol/air (Koa) model:  5.04E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.6054 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.192E+019  hours   (2.58E+018 days)
    Half-Life from Model Lake : 6.755E+020  hours   (2.815E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.61e-014       1.34         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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