ChemSpider 2D Image | cyclo(prolyl-valyl) | C10H16N2O2

cyclo(prolyl-valyl)

  • Molecular FormulaC10H16N2O2
  • Average mass196.246 Da
  • Monoisotopic mass196.121185 Da
  • ChemSpider ID89376

More details:

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

3-Isopropylhexahydropyrrolo[1,2-a]pyrazin-1,4-dion [German] [ACD/IUPAC Name]
3-Isopropylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione [ACD/IUPAC Name]
3-Isopropylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione [French] [ACD/IUPAC Name]
cyclo(prolyl-valyl)
Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-(1-methylethyl)- [ACD/Index Name]
(3R,8aS)-Octahydro-3-(1-methylethyl)pyrrolo[1,2-a]pyrazine-1,4-dione
27483-18-7 [RN]
2854-40-2 [RN]
3-isopropyl-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
5654-87-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC153414 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 420.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 208.2±25.7 °C
Index of Refraction: 1.535
Molar Refractivity: 52.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.37
ACD/LogD (pH 5.5): -0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.92
ACD/LogD (pH 7.4): -0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.92
Polar Surface Area: 49 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 166.9±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) =  -0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-007  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  5922
       log Kow used: -0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6338e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.85E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.054E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.49  (KowWin est)
  Log Kaw used:  -6.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0744
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6571  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9755  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4158
   Biowin6 (MITI Non-Linear Model):   0.2732
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9058
 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):  0.00153 Pa (1.15E-005 mm Hg)
  Log Koa (Koawin est  ): 6.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00196 
       Octanol/air (Koa) model:  2.84E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.066 
       Mackay model           :  0.135 
       Octanol/air (Koa) model:  2.27E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2205 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.358 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  138.9
      Log Koc:  2.143 

 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: -0.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.85E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.197E+005  hours   (4989 days)
    Half-Life from Model Lake : 1.306E+006  hours   (5.443E+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       0.0874          6.72         1000       
   Water     47.5            900          1000       
   Soil      52.3            1.8e+003     1000       
   Sediment  0.0915          8.1e+003     0          
     Persistence Time: 876 hr

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