ChemSpider 2D Image | 1-(2-(2-Hydroxyethoxy)ethyl)-1H-pyrrole-2,5-dione | C8H11NO4

1-(2-(2-Hydroxyethoxy)ethyl)-1H-pyrrole-2,5-dione

  • Molecular FormulaC8H11NO4
  • Average mass185.177 Da
  • Monoisotopic mass185.068802 Da
  • ChemSpider ID14454563

More details:

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

1-(2-(2-Hydroxyethoxy)ethyl)-1H-pyrrole-2,5-dione
1-[2-(2-Hydroxyethoxy)ethyl]-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-[2-(2-Hydroxyethoxy)ethyl]-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-[2-(2-Hydroxyéthoxy)éthyl]-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1H-Pyrrole-2,5-dione, 1-[2-(2-hydroxyethoxy)ethyl]- [ACD/Index Name]
34321-81-8 [RN]
1-[2-(2-hydroxyethoxy)ethyl]-2,5-dihydro-1H-pyrrole-2,5-dione
1-[2-(2-HYDROXYETHOXY)ETHYL]PYRROLE-2,5-DIONE
Mal-PEG2-alcohol
MFCD16780862

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

Density: 1.3±0.1 g/cm3
Boiling Point: 361.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 70.3±6.0 kJ/mol
Flash Point: 172.6±22.3 °C
Index of Refraction: 1.535
Molar Refractivity: 43.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.89
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.42
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.42
Polar Surface Area: 67 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 140.5±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) =  -1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-009  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  5.097e+005
       log Kow used: -1.16 (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:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.266E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.16  (KowWin est)
  Log Kaw used:  -12.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4708
   Biowin2 (Non-Linear Model)     :   0.1265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9412  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7003  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5339
   Biowin6 (MITI Non-Linear Model):   0.4630
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6685
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 11.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  0.0395 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.76 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.8354 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.628 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.895 (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: -1.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.588E+010  hours   (3.162E+009 days)
    Half-Life from Model Lake : 8.278E+011  hours   (3.449E+010 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       2.16e-006       5.09         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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