ChemSpider 2D Image | 1-(1,5-Dimethyl-1H-pyrrol-2-yl)methanamine | C7H12N2

1-(1,5-Dimethyl-1H-pyrrol-2-yl)methanamine

  • Molecular FormulaC7H12N2
  • Average mass124.184 Da
  • Monoisotopic mass124.100044 Da
  • ChemSpider ID644294

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

(1,5-DIMETHYL-1H-PYRROL-2-YL)METHYLAMINE
(1,5-Dimethylpyrrol-2-yl)methylamine
1-(1,5-Dimethyl-1H-pyrrol-2-yl)methanamin [German] [ACD/IUPAC Name]
1-(1,5-Dimethyl-1H-pyrrol-2-yl)methanamine [ACD/IUPAC Name]
1-(1,5-Diméthyl-1H-pyrrol-2-yl)méthanamine [French] [ACD/IUPAC Name]
1H-Pyrrole-2-methanamine, 1,5-dimethyl- [ACD/Index Name]
2-(Aminomethyl)-1,5-dimethyl-1H-pyrrole
2-(Aminomethyl)-1,5-dimethylpyrrole
T5NJ A1 B1Z E1 [WLN]
(1,5-Dimethyl-1H-pyrrol-2-yl)methanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZERO/004678 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 222.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 88.3±23.2 °C
Index of Refraction: 1.530
Molar Refractivity: 37.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): -2.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 31 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 34.4±7.0 dyne/cm
Molar Volume: 122.3±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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.202  (Modified Grain method)
    Subcooled liquid VP: 0.225 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):  2.522e+005
       log Kow used: 0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80205 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.309E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -6.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8969
   Biowin2 (Non-Linear Model)     :   0.9494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8743  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6433  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3786
   Biowin6 (MITI Non-Linear Model):   0.2887
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3638
 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):  30 Pa (0.225 mm Hg)
  Log Koa (Koawin est  ): 6.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-007 
       Octanol/air (Koa) model:  1.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.61E-006 
       Mackay model           :  8E-006 
       Octanol/air (Koa) model:  9.68E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.9582 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.81E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  576.5
      Log Koc:  2.761 

 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: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.685E+004  hours   (1119 days)
    Half-Life from Model Lake :  2.93E+005  hours   (1.221E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.121           1.12         1000       
   Water     43.6            360          1000       
   Soil      56.2            720          1000       
   Sediment  0.0834          3.24e+003    0          
     Persistence Time: 388 hr




                    

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