ChemSpider 2D Image | Allantoic acid | C4H8N4O4

Allantoic acid

  • Molecular FormulaC4H8N4O4
  • Average mass176.131 Da
  • Monoisotopic mass176.054550 Da
  • ChemSpider ID198

More details:






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

2,2-di[(aminocarbonyl)amino]acetic acid
99-16-1 [RN]
Acetic acid, 2,2-bis[(aminocarbonyl)amino]- [ACD/Index Name]
Acetic acid, 2,2-bis[(hydroxyiminomethyl)amino]- [ACD/Index Name]
Acetic acid, bis[(aminocarbonyl)amino]-
Acide bis(carbamoylamino)acétique [French] [ACD/IUPAC Name]
Acide bis{[hydroxy(imino)méthyl]amino}acétique [French] [ACD/IUPAC Name]
allantoate
Allantoic acid [Wiki]
Bis(carbamoylamino)acetic acid [ACD/IUPAC Name]
More...

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

A7753_SIGMA [DBID]
C00499 [DBID]
CHEBI:30837 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 431.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.3±6.0 kJ/mol
Flash Point: 214.5±31.5 °C
Index of Refraction: 1.698
Molar Refractivity: 34.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.60
ACD/LogD (pH 5.5): -5.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 150 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 105.4±7.0 dyne/cm
Molar Volume: 89.0±7.0 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) =  -3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-007  (Modified Grain method)
    Subcooled liquid VP: 4.17E-006 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: -3.41 (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 :   2.58E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.943E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.41  (KowWin est)
  Log Kaw used:  -19.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7364
   Biowin2 (Non-Linear Model)     :   0.7596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1745  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9792  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3186
   Biowin6 (MITI Non-Linear Model):   0.1788
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8570
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000556 Pa (4.17E-006 mm Hg)
  Log Koa (Koawin est  ): 16.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0054 
       Octanol/air (Koa) model:  9.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.163 
       Mackay model           :  0.302 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9785 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.429 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -3.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.012E+018  hours   (1.255E+017 days)
    Half-Life from Model Lake : 3.285E+019  hours   (1.369E+018 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       7.61e-015       8.86         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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