ChemSpider 2D Image | 1-(2,5-Dimethylbenzyl)-2,5-dimethyl-4-({[3-(propylsulfanyl)propyl]amino}methyl)-1H-pyrrole-3-carboxylic acid | C23H34N2O2S

1-(2,5-Dimethylbenzyl)-2,5-dimethyl-4-({[3-(propylsulfanyl)propyl]amino}methyl)-1H-pyrrole-3-carboxylic acid

  • Molecular FormulaC23H34N2O2S
  • Average mass402.593 Da
  • Monoisotopic mass402.234100 Da
  • ChemSpider ID20415047

More details:

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

1-(2,5-Dimethylbenzyl)-2,5-dimethyl-4-({[3-(propylsulfanyl)propyl]amino}methyl)-1H-pyrrol-3-carbonsäure [German] [ACD/IUPAC Name]
1-(2,5-Dimethylbenzyl)-2,5-dimethyl-4-({[3-(propylsulfanyl)propyl]amino}methyl)-1H-pyrrole-3-carboxylic acid [ACD/IUPAC Name]
1H-Pyrrole-3-carboxylic acid, 1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[[3-(propylthio)propyl]amino]methyl]- [ACD/Index Name]
Acide 1-(2,5-diméthylbenzyl)-2,5-diméthyl-4-({[3-(propylsulfanyl)propyl]amino}méthyl)-1H-pyrrole-3-carboxylique [French] [ACD/IUPAC Name]
1-(2,5-dimethylbenzyl)-2,5-dimethyl-4-({[3-(propylthio)propyl]amino}methyl)-1H-pyrrole-3-carboxylic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 567.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 297.2±30.1 °C
Index of Refraction: 1.564
Molar Refractivity: 119.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 53.40
ACD/KOC (pH 5.5): 108.24
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 72.09
ACD/KOC (pH 7.4): 146.14
Polar Surface Area: 80 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 38.3±7.0 dyne/cm
Molar Volume: 365.9±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) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-011  (Modified Grain method)
    Subcooled liquid VP: 2.97E-009 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):  0.009307
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020945 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.047E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -12.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1052
   Biowin2 (Non-Linear Model)     :   0.9582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1224  (months      )
   Biowin4 (Primary Survey Model) :   3.0438  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2513
   Biowin6 (MITI Non-Linear Model):   0.0314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4587
 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):  3.96E-007 Pa (2.97E-009 mm Hg)
  Log Koa (Koawin est  ): 19.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.58 
       Octanol/air (Koa) model:  4.3E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 306.7190 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.108 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.355E+005
      Log Koc:  5.729 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.051E+011  hours   (1.271E+010 days)
    Half-Life from Model Lake : 3.329E+012  hours   (1.387E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  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       4.14e-006       0.837        1000       
   Water     1.65            1.44e+003    1000       
   Soil      45.4            2.88e+003    1000       
   Sediment  52.9            1.3e+004     0          
     Persistence Time: 5.79e+003 hr

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