ChemSpider 2D Image | Homoserine | C4H9NO3

Homoserine

  • Molecular FormulaC4H9NO3
  • Average mass119.119 Da
  • Monoisotopic mass119.058243 Da
  • ChemSpider ID758

More details:






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

217-661-8 [EINECS]
2-Amino-4-hydroxybutansäure [German]
2-amino-4-hydroxy-Butyric acid
2-Amino-4-hydroxybutyric acid
a-Amino-g-hydroxy-n-butyric Acid
Acide 2-amino-4-hydroxybutanoïque [French]
Butyric acid, 2-amino-4-hydroxy-, DL-
D,L-Homoserine
DL-Homoserine
Homoserin [German] [ACD/IUPAC Name]
More...

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

AIDS018649 [DBID]
AIDS-018649 [DBID]
CHEBI:30653 [DBID]
NSC206251 [DBID]
NSC206298 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 368.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.2±6.0 kJ/mol
Flash Point: 176.8±25.1 °C
Index of Refraction: 1.511
Molar Refractivity: 27.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.13
ACD/LogD (pH 5.5): -3.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 63.6±3.0 dyne/cm
Molar Volume: 90.7±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) =  -2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-008  (Modified Grain method)
    MP  (exp database):  203 dec deg C
    Subcooled liquid VP: 2.14E-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):  2.931e+005
       log Kow used: -2.97 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (30 deg C)
        Exper. Ref:  BEILSTEIN
     Water Sol (Exper. database match) =  1e+006 mg/L (30 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0141e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  BEILSTEIN
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.503E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.97  (KowWin est)
  Log Kaw used:  -11.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0761
   Biowin2 (Non-Linear Model)     :   0.9850
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4849  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2342  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7815
   Biowin6 (MITI Non-Linear Model):   0.8456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2190
 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):  0.000285 Pa (2.14E-006 mm Hg)
  Log Koa (Koawin est  ): 8.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  8.89E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.275 
       Mackay model           :  0.457 
       Octanol/air (Koa) model:  0.00706 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.7377 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.366 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -2.97 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.826E+009  hours   (3.678E+008 days)
    Half-Life from Model Lake : 9.628E+010  hours   (4.012E+009 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       3.35e-006       5.87         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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