ChemSpider 2D Image | Serinamide | C3H8N2O2

Serinamide

  • Molecular FormulaC3H8N2O2
  • Average mass104.108 Da
  • Monoisotopic mass104.058578 Da
  • ChemSpider ID91376

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

229-862-8 [EINECS]
6791-49-7 [RN]
L-Serinamid [German] [ACD/IUPAC Name]
L-Serinamide [ACD/IUPAC Name]
L-Sérinamide [French] [ACD/IUPAC Name]
Propanamide, 2-amino-3-hydroxy-, (2S)- [ACD/Index Name]
Serinamide [ACD/IUPAC Name]
(2S)-2-amino-3-hydroxypropanamide
(2S)-2-amino-3-hydroxy-propanamide
(2S)-2-amino-3-hydroxy-propionamide
More...

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

CIJ0MD19SE [DBID]
UNII:CIJ0MD19SE [DBID]
UNII-CIJ0MD19SE [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 444.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±6.0 kJ/mol
    Flash Point: 222.8±25.9 °C
    Index of Refraction: 1.522
    Molar Refractivity: 24.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 5
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: -2.07
    ACD/LogD (pH 5.5): -3.72
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.17
    Polar Surface Area: 89 Å2
    Polarizability: 9.7±0.5 10-24cm3
    Surface Tension: 65.5±3.0 dyne/cm
    Molar Volume: 80.4±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) =  -2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000147 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):  4.931e+005
       log Kow used: -2.28 (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 :   1.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.779E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.28  (KowWin est)
  Log Kaw used:  -13.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2207
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0993  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0757  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7222
   Biowin6 (MITI Non-Linear Model):   0.8108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4384
 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):  0.0196 Pa (0.000147 mm Hg)
  Log Koa (Koawin est  ): 11.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000153 
       Octanol/air (Koa) model:  0.0284 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0055 
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  0.694 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.5328 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.443 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0088 (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: -2.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.382E+011  hours   (2.242E+010 days)
    Half-Life from Model Lake : 5.871E+012  hours   (2.446E+011 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       2.63e-008       4.89         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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