ChemSpider 2D Image | AHD | C3H5N3O2

AHD

  • Molecular FormulaC3H5N3O2
  • Average mass115.091 Da
  • Monoisotopic mass115.038177 Da
  • ChemSpider ID65659

More details:

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

1-Amino-2,4-imidazolidindion [German] [ACD/IUPAC Name]
1-Amino-2,4-imidazolidinedione [ACD/IUPAC Name]
1-Amino-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
1-Amino-imidazolidine-2,4-dione
2,4-Imidazolidinedione, 1-amino- [ACD/Index Name]
228-593-3 [EINECS]
6301-02-6 [RN]
AHD
T5NVMV EHJ AZ [WLN]
[6301-02-6] [RN]
More...

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

06.02.6301 [DBID]
AIDS016801 [DBID]
AIDS-016801 [DBID]
NSC 44144 [DBID]
NSC44144 [DBID]
ZINC04206650 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.556
    Molar Refractivity: 24.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.97
    ACD/LogD (pH 5.5): -1.51
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.59
    ACD/LogD (pH 7.4): -1.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.63
    Polar Surface Area: 75 Å2
    Polarizability: 9.7±0.5 10-24cm3
    Surface Tension: 62.9±3.0 dyne/cm
    Molar Volume: 76.4±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) =  -2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.53E-007  (Modified Grain method)
    Subcooled liquid VP: 2.18E-005 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: -2.89 (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:
       Hydrazines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.443E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.89  (KowWin est)
  Log Kaw used:  -9.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6928
   Biowin2 (Non-Linear Model)     :   0.7981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9448  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6817  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0165
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7161
 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):  0.00291 Pa (2.18E-005 mm Hg)
  Log Koa (Koawin est  ): 6.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  1.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0359 
       Mackay model           :  0.0763 
       Octanol/air (Koa) model:  9.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8381 E-12 cm3/molecule-sec
      Half-Life =     2.787 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.441 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.4
      Log Koc:  0.732 

 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: -2.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.575E+007  hours   (3.989E+006 days)
    Half-Life from Model Lake : 1.045E+009  hours   (4.352E+007 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       0.000162        66.9         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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