ChemSpider 2D Image | (R)-(+)-Lactamide | C3H7NO2

(R)-(+)-Lactamide

  • Molecular FormulaC3H7NO2
  • Average mass89.093 Da
  • Monoisotopic mass89.047676 Da
  • ChemSpider ID1255138

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-Hydroxypropanamid [German] [ACD/IUPAC Name]
(2R)-2-Hydroxypropanamide [ACD/IUPAC Name]
(2R)-2-Hydroxypropanamide [French] [ACD/IUPAC Name]
(R)-(+)-Lactamide
(R)-2-Hydroxypropanamide
598-81-2 [RN]
Propanamide, 2-hydroxy-, (2R)- [ACD/Index Name]
(2R)-2-HYDROXYPROPANAMIDE|(2R)-2-HYDROXYPROPANAMIDE
(2S)-2-Hydroxypropanamide [ACD/IUPAC Name]
(R)-()-Lactamide
More...

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

MFCD00210310 [DBID]
436801_ALDRICH [DBID]
436828_ALDRICH [DBID]
ZINC01457069 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 281.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.4±6.0 kJ/mol
Flash Point: 124.3±22.6 °C
Index of Refraction: 1.460
Molar Refractivity: 21.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.68
ACD/LogD (pH 5.5): -1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.77
ACD/LogD (pH 7.4): -1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.77
Polar Surface Area: 63 Å2
Polarizability: 8.3±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 76.7±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) =  -2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00152  (Modified Grain method)
    Subcooled liquid VP: 0.00303 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: -2.21 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.82e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  782000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.782E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.21  (KowWin est)
  Log Kaw used:  -7.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.813
      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)    :   0.6846
   Biowin6 (MITI Non-Linear Model):   0.8536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1556
 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):  0.404 Pa (0.00303 mm Hg)
  Log Koa (Koawin est  ): 4.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43E-006 
       Octanol/air (Koa) model:  1.6E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000268 
       Mackay model           :  0.000594 
       Octanol/air (Koa) model:  1.28E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7629 E-12 cm3/molecule-sec
      Half-Life =     1.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000431 (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: -2.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.382E+005  hours   (9925 days)
    Half-Life from Model Lake : 2.599E+006  hours   (1.083E+005 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       0.0539          33.1         1000       
   Water     39.1            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 573 hr

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