ChemSpider 2D Image | N~2~-Isopropylglycinamide | C5H12N2O

N2-Isopropylglycinamide

  • Molecular FormulaC5H12N2O
  • Average mass116.162 Da
  • Monoisotopic mass116.094963 Da
  • ChemSpider ID4325985

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

2-(isopropylamino)acetamide
Acetamide, 2-[(1-methylethyl)amino]- [ACD/Index Name]
N2-Isopropylglycinamid [German] [ACD/IUPAC Name]
N2-Isopropylglycinamide [ACD/IUPAC Name]
N2-Isopropylglycinamide [French] [ACD/IUPAC Name]
(2-isopropylaminoacetyl)amino
[67863-05-2] [RN]
2-(isopropylamino)acetamide hydrochloride
2-(propan-2-ylamino)acetamide
2-[(propan-2-yl)amino]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD07310996 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 228.4±23.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.5±3.0 kJ/mol
    Flash Point: 91.9±22.6 °C
    Index of Refraction: 1.447
    Molar Refractivity: 32.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.86
    ACD/LogD (pH 5.5): -2.94
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.00
    Polar Surface Area: 55 Å2
    Polarizability: 12.8±0.5 10-24cm3
    Surface Tension: 33.2±3.0 dyne/cm
    Molar Volume: 121.1±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) =  -0.86
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  258.41  (Adapted Stein & Brown method)
        Melting Pt (deg C):  64.35  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00739  (Modified Grain method)
        Subcooled liquid VP: 0.0172 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):  2.745e+004
           log Kow used: -0.86 (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 :   8.88E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.115E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.86  (KowWin est)
      Log Kaw used:  -8.440  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.580
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0562
       Biowin2 (Non-Linear Model)     :   0.9943
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9127  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9289  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5260
       Biowin6 (MITI Non-Linear Model):   0.5355
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1465
     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):  2.29 Pa (0.0172 mm Hg)
      Log Koa (Koawin est  ): 7.580
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.31E-006 
           Octanol/air (Koa) model:  9.33E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  4.72E-005 
           Mackay model           :  0.000105 
           Octanol/air (Koa) model:  0.000746 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  89.8912 E-12 cm3/molecule-sec
          Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.428 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 7.59E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  31.04
          Log Koc:  1.492 
    
     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: -0.86 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.106E+006  hours   (2.961E+005 days)
        Half-Life from Model Lake : 7.752E+007  hours   (3.23E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.00208         2.86         1000       
       Water     39              360          1000       
       Soil      60.9            720          1000       
       Sediment  0.0714          3.24e+003    0          
         Persistence Time: 577 hr
    
    
    
    
                        

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