ChemSpider 2D Image | 3-Hydroxypropanamide | C3H7NO2

3-Hydroxypropanamide

  • Molecular FormulaC3H7NO2
  • Average mass89.093 Da
  • Monoisotopic mass89.047676 Da
  • ChemSpider ID3357540

More details:






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

3-Hydroxypropanamid [German] [ACD/IUPAC Name]
3-Hydroxypropanamide [ACD/IUPAC Name]
3-Hydroxypropanamide [French] [ACD/IUPAC Name]
3-Hydroxypropionamide
MFCD04039564 [MDL number]
Propanamide, 3-hydroxy- [ACD/Index Name]
?-Hydroxypropionamide
[2651-43-6] [RN]
2651-43-6 [RN]
3-hydroxypropanamide|propanamide, 3-hydroxy-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 357.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.8±6.0 kJ/mol
Flash Point: 169.9±23.2 °C
Index of Refraction: 1.463
Molar Refractivity: 21.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.98
ACD/LogD (pH 5.5): -1.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.03
ACD/LogD (pH 7.4): -1.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.03
Polar Surface Area: 63 Å2
Polarizability: 8.3±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 76.4±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) =  -2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000447  (Modified Grain method)
    Subcooled liquid VP: 0.00113 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: -2.14 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.240E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.14  (KowWin est)
  Log Kaw used:  -10.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0740
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1080  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0541  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8337
   Biowin6 (MITI Non-Linear Model):   0.9372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4530
 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):  0.151 Pa (0.00113 mm Hg)
  Log Koa (Koawin est  ): 8.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E-005 
       Octanol/air (Koa) model:  8.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000719 
       Mackay model           :  0.00159 
       Octanol/air (Koa) model:  0.00637 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7507 E-12 cm3/molecule-sec
      Half-Life =     0.679 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00115 (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: -2.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.018E+009  hours   (4.241E+007 days)
    Half-Life from Model Lake :  1.11E+010  hours   (4.626E+008 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       1.28e-005       16.3         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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