ChemSpider 2D Image | Allantoin | C4H6N4O3

Allantoin

  • Molecular FormulaC4H6N4O3
  • Average mass158.115 Da
  • Monoisotopic mass158.043991 Da
  • ChemSpider ID199

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

(±)-Allantoin
(±)-Allantoin
1-(2,5-Dioxo-4-imidazolidinyl)harnstoff [German] [ACD/IUPAC Name]
1-(2,5-Dioxo-4-imidazolidinyl)urea [ACD/IUPAC Name]
1-(2,5-Dioxo-4-imidazolidinyl)urée [French] [ACD/IUPAC Name]
1-(2,5-Dioxoimidazolidin-4-yl)harnstoff
1-(2,5-dioxoimidazolidin-4-yl)urea
2,5-Dioxo-4-imidazolidinyl-urea
202-592-8 [EINECS]
39669-95-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

05670_FLUKA [DBID]
AI3-15281 [DBID]
AIDS011898 [DBID]
AIDS-011898 [DBID]
bmse000437 [DBID]
BRN 0102364 [DBID]
C01551 [DBID]
Caswell No. 024 [DBID]
CCRIS 1958 [DBID]
CHEBI:15676 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.616
Molar Refractivity: 33.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -2.89
ACD/LogD (pH 5.5): -2.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.17
ACD/LogD (pH 7.4): -2.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.02
Polar Surface Area: 113 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 82.6±5.0 dyne/cm
Molar Volume: 95.7±5.0 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) =  -3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-009  (Modified Grain method)
    MP  (exp database):  239 deg C
    Subcooled liquid VP: 2.6E-007 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: -3.14 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5260 mg/L ( 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) =  5260.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.642E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.14  (KowWin est)
  Log Kaw used:  -15.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6723
   Biowin2 (Non-Linear Model)     :   0.6821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8498  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2542
   Biowin6 (MITI Non-Linear Model):   0.1026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8755
 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):  3.47E-005 Pa (2.6E-007 mm Hg)
  Log Koa (Koawin est  ): 12.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0865 
       Octanol/air (Koa) model:  1.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.758 
       Mackay model           :  0.874 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6535 E-12 cm3/molecule-sec
      Half-Life =     0.544 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.816 (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: -3.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.159E+014  hours   (8.996E+012 days)
    Half-Life from Model Lake : 2.355E+015  hours   (9.814E+013 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-009       13.1         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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