ChemSpider 2D Image | 1,2,5-TRIMETHYLPYRROLE | C7H11N

1,2,5-TRIMETHYLPYRROLE

  • Molecular FormulaC7H11N
  • Average mass109.169 Da
  • Monoisotopic mass109.089149 Da
  • ChemSpider ID63445

More details:

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

1,2,5-Trimethyl-1H-pyrrol [German] [ACD/IUPAC Name]
1,2,5-Trimethyl-1H-pyrrole [ACD/IUPAC Name]
1,2,5-Triméthyl-1H-pyrrole [French] [ACD/IUPAC Name]
1,2,5-TRIMETHYLPYRROLE
1H-Pyrrole, 1,2,5-trimethyl- [ACD/Index Name]
213-225-6 [EINECS]
930-87-0 [RN]
MFCD00003090 [MDL number]
"1,2,5-TRIMETHYL-1H-PYRROLE"
"1,2,5-TRIMETHYLPYRROLE"
More...

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

NSC 81220 [DBID]
NSC81220 [DBID]
T80306_ALDRICH [DBID]
ZINC01574315 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 173.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 52.2±0.0 °C
Index of Refraction: 1.485
Molar Refractivity: 35.7±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 25.11
ACD/KOC (pH 5.5): 349.63
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 25.11
ACD/KOC (pH 7.4): 349.63
Polar Surface Area: 5 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 26.1±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  152.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  171 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  770.3
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1254.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.779E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -2.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8049
   Biowin2 (Non-Linear Model)     :   0.9317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8082  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5532  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4871
   Biowin6 (MITI Non-Linear Model):   0.5617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1779
 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):  180 Pa (1.35 mm Hg)
  Log Koa (Koawin est  ): 4.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-008 
       Octanol/air (Koa) model:  8.43E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-007 
       Mackay model           :  1.33E-006 
       Octanol/air (Koa) model:  6.75E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4080 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.68E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  397.2
      Log Koc:  2.599 

 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 = 1.241 (BCF = 17.42)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  0.000236 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.658  hours
    Half-Life from Model Lake :      127.5  hours   (5.313 days)

 Removal In Wastewater Treatment:
    Total removal:              12.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  percent
    Total to Air:                9.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.272           1.28         1000       
   Water     24.9            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.179           3.24e+003    0          
     Persistence Time: 339 hr

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