ChemSpider 2D Image | SHX | C3H8N2O3

SHX

  • Molecular FormulaC3H8N2O3
  • Average mass120.107 Da
  • Monoisotopic mass120.053490 Da
  • ChemSpider ID91411

More details:

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

2-Amino-N,3-dihydroxypropanamide
55779-32-3 [RN]
DL-Serine hydroxamate
MFCD00055712
N-Hydroxyserinamid [German] [ACD/IUPAC Name]
N-Hydroxyserinamide [ACD/IUPAC Name]
N-Hydroxysérinamide [French] [ACD/IUPAC Name]
Propanamide, 2-amino-N,3-dihydroxy- [ACD/Index Name]
Serine hydroxamate
SHX
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC517349 [DBID]
S4503_SIGMA [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.542
Molar Refractivity: 26.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -2.31
ACD/LogD (pH 5.5): -3.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 75.0±3.0 dyne/cm
Molar Volume: 83.1±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) =  -2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-007  (Modified Grain method)
    Subcooled liquid VP: 2.09E-006 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):  5.553e+005
       log Kow used: -2.40 (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 :   2.23E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.062E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.40  (KowWin est)
  Log Kaw used:  -16.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0029
   Biowin2 (Non-Linear Model)     :   0.9716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1182  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8472  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5480
   Biowin6 (MITI Non-Linear Model):   0.5269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0063
 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):  0.000279 Pa (2.09E-006 mm Hg)
  Log Koa (Koawin est  ): 13.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  10.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.28 
       Mackay model           :  0.463 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.0328 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.291 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.371 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.4
      Log Koc:  0.146 

 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: -2.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.877E+014  hours   (1.199E+013 days)
    Half-Life from Model Lake : 3.139E+015  hours   (1.308E+014 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       7.55e-011       4.58         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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