ChemSpider 2D Image | 5-Isopropyl-2,4-imidazolidinedione | C6H10N2O2

5-Isopropyl-2,4-imidazolidinedione

  • Molecular FormulaC6H10N2O2
  • Average mass142.156 Da
  • Monoisotopic mass142.074234 Da
  • ChemSpider ID93085

More details:






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

16935-34-5 [RN]
2,4-Imidazolidinedione, 5-(1-methylethyl)- [ACD/Index Name]
5-(1-Methylethyl)-2,4-imidazolidinedione
5-Isopropyl-2,4-imidazolidindion [German] [ACD/IUPAC Name]
5-Isopropyl-2,4-imidazolidinedione [ACD/IUPAC Name]
5-Isopropyl-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
T5MVMV EHJ EY1&1 [WLN]
[16935-34-5]
2,4-Imidazolidinedione, 5-(1-methylethyl)-, (5S)- [ACD/Index Name]
2,4-Imidazolidinedione, 5-(1-methylethyl)-, (R)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC163352 [DBID]
NSC55329 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.463
Molar Refractivity: 34.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.32
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.59
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.28
Polar Surface Area: 58 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 125.9±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) =  0.18
    Log Kow (Exper. database match) =  -0.36
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-006  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  8153
       log Kow used: -0.36 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2518.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.120E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.36  (exp database)
  Log Kaw used:  -6.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6799
   Biowin2 (Non-Linear Model)     :   0.7291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8850  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6426  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2518
   Biowin6 (MITI Non-Linear Model):   0.1457
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5505
 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):  0.00389 Pa (2.92E-005 mm Hg)
  Log Koa (Koawin est  ): 6.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000771 
       Octanol/air (Koa) model:  7.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0271 
       Mackay model           :  0.0581 
       Octanol/air (Koa) model:  5.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5966 E-12 cm3/molecule-sec
      Half-Life =     0.733 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.793 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0426 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.47
      Log Koc:  1.217 

 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: -0.36 (expkow database)

 Volatilization from Water:
    Henry LC:  3.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.902E+005  hours   (7926 days)
    Half-Life from Model Lake : 2.075E+006  hours   (8.646E+004 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       0.0855          17.6         1000       
   Water     39.1            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0719          3.24e+003    0          
     Persistence Time: 565 hr




                    

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