ChemSpider 2D Image | CS-0777 | C21H30N2O2

CS-0777

  • Molecular FormulaC21H30N2O2
  • Average mass342.475 Da
  • Monoisotopic mass342.230713 Da
  • ChemSpider ID9546207

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-{5-[(3R)-3-Amino-4-hydroxy-3-methylbutyl]-1-methyl-1H-pyrrol-2-yl}-4-(4-methylphenyl)-1-butanon [German] [ACD/IUPAC Name]
1-{5-[(3R)-3-Amino-4-hydroxy-3-methylbutyl]-1-methyl-1H-pyrrol-2-yl}-4-(4-methylphenyl)-1-butanone [ACD/IUPAC Name]
1-{5-[(3R)-3-Amino-4-hydroxy-3-méthylbutyl]-1-méthyl-1H-pyrrol-2-yl}-4-(4-méthylphényl)-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methyl-1H-pyrrol-2-yl]-4-(4-methylphenyl)- [ACD/Index Name]
827344-05-8 [RN]
CS-0777
KCH74QG79A
840523-39-9 [RN]
UNII:KCH74QG79A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 536.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 278.5±30.1 °C
Index of Refraction: 1.552
Molar Refractivity: 101.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.05
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.44
Polar Surface Area: 68 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 39.9±7.0 dyne/cm
Molar Volume: 318.5±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-011  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  39.14
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  209.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.831E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -13.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8840
   Biowin2 (Non-Linear Model)     :   0.4821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1676  (months      )
   Biowin4 (Primary Survey Model) :   3.1451  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2509
   Biowin6 (MITI Non-Linear Model):   0.0535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8231
 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):  1.51E-007 Pa (1.13E-009 mm Hg)
  Log Koa (Koawin est  ): 17.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.9 
       Octanol/air (Koa) model:  5.43E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.6528 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.041E+004
      Log Koc:  4.017 

 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 = 0.743 (BCF = 5.531)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  7.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.518E+012  hours   (6.323E+010 days)
    Half-Life from Model Lake : 1.655E+013  hours   (6.898E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       3.51e-006       1.09         1000       
   Water     8.73            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.64            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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