ChemSpider 2D Image | 5-(4-Aminobutyl)-2,4-imidazolidinedione | C7H13N3O2

5-(4-Aminobutyl)-2,4-imidazolidinedione

  • Molecular FormulaC7H13N3O2
  • Average mass171.197 Da
  • Monoisotopic mass171.100784 Da
  • ChemSpider ID10725431

More details:

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

2,4-Imidazolidinedione, 5-(4-aminobutyl)- [ACD/Index Name]
5-(4-Aminobutyl)-2,4-imidazolidindion [German] [ACD/IUPAC Name]
5-(4-Aminobutyl)-2,4-imidazolidinedione [ACD/IUPAC Name]
5-(4-Aminobutyl)-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
2,4-IMIDAZOLIDINEDIONE, 5-(4-AMINOBUTYL)-, (5R)- [ACD/Index Name]
29070-06-2 [RN]
482373-03-5 [RN]
5-(4-aminobutyl)imidazolidine-2,4-dione
MFCD01851014

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.492
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.55
ACD/LogD (pH 5.5): -4.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 148.0±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) =  -0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-008  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  1.233e+004
       log Kow used: -0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29540 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.532E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.72  (KowWin est)
  Log Kaw used:  -10.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8199
   Biowin2 (Non-Linear Model)     :   0.8439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8453  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4462
   Biowin6 (MITI Non-Linear Model):   0.2474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1568
 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):  0.000245 Pa (1.84E-006 mm Hg)
  Log Koa (Koawin est  ): 9.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  0.00229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.306 
       Mackay model           :  0.495 
       Octanol/air (Koa) model:  0.155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6866 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.4 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.19
      Log Koc:  1.692 

 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: -0.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.529E+009  hours   (6.371E+007 days)
    Half-Life from Model Lake : 1.668E+010  hours   (6.95E+008 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       1.87e-005       5.62         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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