ChemSpider 2D Image | (1R)-2-[(2R)-2-Butanyl(sec-butyl)amino]-1-[1-(2-chlorobenzyl)-1H-pyrrol-3-yl]ethanol | C21H31ClN2O

(1R)-2-[(2R)-2-Butanyl(sec-butyl)amino]-1-[1-(2-chlorobenzyl)-1H-pyrrol-3-yl]ethanol

  • Molecular FormulaC21H31ClN2O
  • Average mass362.937 Da
  • Monoisotopic mass362.212494 Da
  • ChemSpider ID4677728
  • defined stereocentres - 2 of 3 defined stereocentres


More details:






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

(1R)-2-[(2R)-2-Butanyl(sec-butyl)amino]-1-[1-(2-chlorbenzyl)-1H-pyrrol-3-yl]ethanol [German] [ACD/IUPAC Name]
(1R)-2-[(2R)-2-Butanyl(sec-butyl)amino]-1-[1-(2-chlorobenzyl)-1H-pyrrol-3-yl]ethanol [ACD/IUPAC Name]
(1R)-2-[(2R)-2-Butanyl(sec-butyl)amino]-1-[1-(2-chlorobenzyl)-1H-pyrrol-3-yl]éthanol [French] [ACD/IUPAC Name]
1H-Pyrrole-3-methanol, 1-[(2-chlorophenyl)methyl]-α-[[[(1R)-1-methylpropyl](1-methylpropyl)amino]methyl]-, (αR)- [ACD/Index Name]
122450-26-4 [RN]
1H-Pyrrole-3-methanol, 1-((2-chlorophenyl)methyl)-α-((bis(1-methylpropyl)amino)methyl)-, (R*-(R*,R*))-
1H-PYRROLE-3-METHANOL, A-[[BIS(1-METHYLPROPYL)AMINO]METHYL]-1-[(2-CHLOROPHENYL)METHYL]-,[AR-[AR*[(R*),(R*)]]]- (9CI)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 482.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 245.7±28.7 °C
Index of Refraction: 1.544
Molar Refractivity: 106.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 2.98
ACD/KOC (pH 5.5): 10.11
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 12.63
ACD/KOC (pH 7.4): 42.90
Polar Surface Area: 28 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 35.9±7.0 dyne/cm
Molar Volume: 338.3±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-010  (Modified Grain method)
    Subcooled liquid VP: 1.42E-008 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):  1.618
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.383 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.538E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -10.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3458
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0957  (months      )
   Biowin4 (Primary Survey Model) :   3.0002  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2445
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7226
 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):  1.89E-006 Pa (1.42E-008 mm Hg)
  Log Koa (Koawin est  ): 15.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58 
       Octanol/air (Koa) model:  681 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 333.4598 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.095 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.226E+005
      Log Koc:  5.089 

 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 = 2.719 (BCF = 523.4)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.639E+008  hours   (2.766E+007 days)
    Half-Life from Model Lake : 7.243E+009  hours   (3.018E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       0.000416        0.77         1000       
   Water     5.04            1.44e+003    1000       
   Soil      67              2.88e+003    1000       
   Sediment  27.9            1.3e+004     0          
     Persistence Time: 3.84e+003 hr




                    

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