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ChemSpider 2D Image | 5-METHOXY-3,4-DIHYDRO-2H-PYRROLE | C5H9NO

5-METHOXY-3,4-DIHYDRO-2H-PYRROLE

  • Molecular FormulaC5H9NO
  • Average mass99.131 Da
  • Monoisotopic mass99.068413 Da
  • ChemSpider ID313783

More details:

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

2H-Pyrrole, 3,4-dihydro-5-methoxy- [ACD/Index Name]
5264-35-7 [RN]
5-Methoxy-3,4-dihydro-2H-pyrrol [German] [ACD/IUPAC Name]
5-METHOXY-3,4-DIHYDRO-2H-PYRROLE [ACD/IUPAC Name]
5-Méthoxy-3,4-dihydro-2H-pyrrole [French] [ACD/IUPAC Name]
[5264-35-7] [RN]
1078-28-0 [RN]
2-Methoxy-1-pyrroline
2-METHOXY-4,5-DIHYDRO-3H-PYRROLE
2-Methoxypyrroline
More...

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

CCRIS 4693 [DBID]
DS-2630 [DBID]
NSC601819 [DBID]
ZINC04268437 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 120.2±9.0 °C at 760 mmHg
Vapour Pressure: 18.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.4±3.0 kJ/mol
Flash Point: 26.5±12.7 °C
Index of Refraction: 1.490
Molar Refractivity: 27.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.43
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.49
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.28
ACD/KOC (pH 7.4): 40.61
Polar Surface Area: 22 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 31.8±7.0 dyne/cm
Molar Volume: 94.3±7.0 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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  128.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2472
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14276 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.699E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -2.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7004
   Biowin2 (Non-Linear Model)     :   0.8322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9801  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7047  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4768
   Biowin6 (MITI Non-Linear Model):   0.5970
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3965
 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):  1.33E+003 Pa (9.98 mm Hg)
  Log Koa (Koawin est  ): 4.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-009 
       Octanol/air (Koa) model:  1.24E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.14E-008 
       Mackay model           :  1.8E-007 
       Octanol/air (Koa) model:  9.93E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0426 E-12 cm3/molecule-sec
      Half-Life =     2.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.454 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.31E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.28
      Log Koc:  1.184 

 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 = 0.813 (BCF = 6.494)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.23  hours
    Half-Life from Model Lake :      238.8  hours   (9.949 days)

 Removal In Wastewater Treatment:
    Total removal:               4.49  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:                2.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.62            50.9         1000       
   Water     31              360          1000       
   Soil      64.3            720          1000       
   Sediment  0.105           3.24e+003    0          
     Persistence Time: 382 hr

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