ChemSpider 2D Image | (2S)-Amino(1,5-dihydroxy-2-oxo-3-pyrrolidinyl)acetic (2S)-2-aminopropanoic anhydride | C9H15N3O6

(2S)-Amino(1,5-dihydroxy-2-oxo-3-pyrrolidinyl)acetic (2S)-2-aminopropanoic anhydride

  • Molecular FormulaC9H15N3O6
  • Average mass261.232 Da
  • Monoisotopic mass261.096100 Da
  • ChemSpider ID143342

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(2S)-Amino(1,5-dihydroxy-2-oxo-3-pyrrolidinyl)acetic (2S)-2-aminopropanoic anhydride [ACD/IUPAC Name]
(2S)-Amino(1,5-dihydroxy-2-oxo-3-pyrrolidinyl)essigsäure(2S)-2-aminopropansäureanhydrid [German] [ACD/IUPAC Name]
Anhydride (2S)-amino(1,5-dihydroxy-2-oxo-3-pyrrolidinyl)acétique-(2S)-2-aminopropanoïque [French] [ACD/IUPAC Name]
(2S)-2-AMINOPROPANOYL (2S)-2-AMINO-2-(1,5-DIHYDROXY-2-OXOPYRROLIDIN-3-YL)ACETATE
82576-50-9 [RN]
Alahopcin
Antibiotic B 52653
Antibiotic T 804A
Nourseimycin

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

B-52653 [DBID]
BRN 4818264 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 469.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 84.3±6.0 kJ/mol
Flash Point: 237.6±31.5 °C
Index of Refraction: 1.617
Molar Refractivity: 57.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -3.73
ACD/LogD (pH 5.5): -5.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 156 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 93.0±3.0 dyne/cm
Molar Volume: 163.7±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) =  -5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-010  (Modified Grain method)
    Subcooled liquid VP: 7.64E-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):  1e+006
       log Kow used: -5.82 (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 :   7.55E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.187E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.82  (KowWin est)
  Log Kaw used:  -20.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0896
   Biowin2 (Non-Linear Model)     :   0.9332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8307  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1064
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8710
 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):  1.02E-006 Pa (7.64E-009 mm Hg)
  Log Koa (Koawin est  ): 14.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95 
       Octanol/air (Koa) model:  121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.9042 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.157 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (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 :  2.402E+003  L/mol-sec
  Kb Half-Life at pH 8:       4.810  minutes
  Kb Half-Life at pH 7:      48.097  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -5.82 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.253E+019  hours   (5.222E+017 days)
    Half-Life from Model Lake : 1.367E+020  hours   (5.697E+018 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       2.55e-013       2.31         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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