ChemSpider 2D Image | 3-METHYLHYDANTOIC ACID | C4H8N2O3

3-METHYLHYDANTOIC ACID

  • Molecular FormulaC4H8N2O3
  • Average mass132.118 Da
  • Monoisotopic mass132.053497 Da
  • ChemSpider ID388495

More details:

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

[(aminocarbonyl)(methyl)amino]acetic acid
2-(1-methylureido)acetic acid
30565-25-4 [RN]
3-METHYLHYDANTOIC ACID
Glycine, N-(aminocarbonyl)-N-methyl- [ACD/Index Name]
N-Carbamoyl-N-methylglycin [German] [ACD/IUPAC Name]
N-Carbamoyl-N-methylglycine [ACD/IUPAC Name]
N-Carbamoyl-N-méthylglycine [French] [ACD/IUPAC Name]
[30565-25-4] [RN]
[carbamoyl(methyl)amino]acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8UWG9630LH [DBID]
C01043 [DBID]
CHEBI:15737 [DBID]
UNII:8UWG9630LH [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 309.2±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 60.5±6.0 kJ/mol
Flash Point: 140.8±28.4 °C
Index of Refraction: 1.517
Molar Refractivity: 29.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.64
ACD/LogD (pH 5.5): -3.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 97.2±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) =  -1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000112  (Modified Grain method)
    Subcooled liquid VP: 0.000834 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):  4.719e+004
       log Kow used: -1.20 (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-acid
       Ureas(substituted)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.126E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.20  (KowWin est)
  Log Kaw used:  -10.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7573
   Biowin2 (Non-Linear Model)     :   0.8552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2718  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0427  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5501
   Biowin6 (MITI Non-Linear Model):   0.5732
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9693
 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):  0.111 Pa (0.000834 mm Hg)
  Log Koa (Koawin est  ): 9.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E-005 
       Octanol/air (Koa) model:  0.00145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000974 
       Mackay model           :  0.00215 
       Octanol/air (Koa) model:  0.104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9496 E-12 cm3/molecule-sec
      Half-Life =     1.798 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00156 (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: -1.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.578E+009  hours   (1.074E+008 days)
    Half-Life from Model Lake : 2.813E+010  hours   (1.172E+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       9.21e-006       43.2         1000       
   Water     34.4            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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