ChemSpider 2D Image | 1-(3-Hydroxypropyl)pyrrole | C7H11NO

1-(3-Hydroxypropyl)pyrrole

  • Molecular FormulaC7H11NO
  • Average mass125.168 Da
  • Monoisotopic mass125.084061 Da
  • ChemSpider ID11209617

More details:

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

1-(3-Hydroxypropyl)pyrrole
1H-Pyrrole-1-propanol [ACD/Index Name]
3-(1H-Pyrrol-1-yl)-1-propanol [German] [ACD/IUPAC Name]
3-(1H-Pyrrol-1-yl)-1-propanol [ACD/IUPAC Name]
3-(1H-Pyrrol-1-yl)-1-propanol [French] [ACD/IUPAC Name]
3-(1H-Pyrrol-1-yl)propan-1-ol
50966-69-3 [RN]
[50966-69-3] [RN]
1-hydroxy-3-(1h-pyrrol-1-yl)propan
3-(PYRROL-1-YL)PROPAN-1-OL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 236.0±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.0±3.0 kJ/mol
    Flash Point: 96.5±22.6 °C
    Index of Refraction: 1.507
    Molar Refractivity: 37.1±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.70
    ACD/LogD (pH 5.5): 0.88
    ACD/BCF (pH 5.5): 2.74
    ACD/KOC (pH 5.5): 71.64
    ACD/LogD (pH 7.4): 0.88
    ACD/BCF (pH 7.4): 2.74
    ACD/KOC (pH 7.4): 71.64
    Polar Surface Area: 25 Å2
    Polarizability: 14.7±0.5 10-24cm3
    Surface Tension: 38.2±7.0 dyne/cm
    Molar Volume: 124.5±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0127  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.501e+004
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79670 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.394E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -6.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8467
   Biowin2 (Non-Linear Model)     :   0.9129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0825  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7966  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6820
   Biowin6 (MITI Non-Linear Model):   0.8436
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6651
 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):  1.57 Pa (0.0118 mm Hg)
  Log Koa (Koawin est  ): 7.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-006 
       Octanol/air (Koa) model:  4.19E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-005 
       Mackay model           :  0.000153 
       Octanol/air (Koa) model:  0.000335 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.7227 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.100 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.89
      Log Koc:  1.461 

 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: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.24E+004  hours   (2183 days)
    Half-Life from Model Lake : 5.718E+005  hours   (2.382E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.143           2.2          1000       
   Water     39.4            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.078           3.24e+003    0          
     Persistence Time: 455 hr

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