ChemSpider 2D Image | 2-{[Cyclopropyl(3,3-dimethylbutanoyl)amino]methyl}-5-(diethylamino)phenyl ethanesulfonate | C22H36N2O4S

2-{[Cyclopropyl(3,3-dimethylbutanoyl)amino]methyl}-5-(diethylamino)phenyl ethanesulfonate

  • Molecular FormulaC22H36N2O4S
  • Average mass424.597 Da
  • Monoisotopic mass424.239563 Da
  • ChemSpider ID6359469

More details:

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

2-{[Cyclopropyl(3,3-dimethylbutanoyl)amino]methyl}-5-(diethylamino)phenyl ethanesulfonate [ACD/IUPAC Name]
2-{[Cyclopropyl(3,3-dimethylbutanoyl)amino]methyl}-5-(diethylamino)phenyl-ethansulfonat [German] [ACD/IUPAC Name]
Éthanesulfonate de 2-{[cyclopropyl(3,3-diméthylbutanoyl)amino]méthyl}-5-(diéthylamino)phényle [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[[cyclopropyl(3,3-dimethyl-1-oxobutyl)amino]methyl]-5-(diethylamino)phenyl ester [ACD/Index Name]

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

ZINC06711009 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 586.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 308.3±30.1 °C
Index of Refraction: 1.550
Molar Refractivity: 117.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 310.01
ACD/KOC (pH 5.5): 2017.20
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 364.26
ACD/KOC (pH 7.4): 2370.20
Polar Surface Area: 75 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 368.0±5.0 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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-011  (Modified Grain method)
    Subcooled liquid VP: 6.83E-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):  0.1466
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.940E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -11.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3664
   Biowin2 (Non-Linear Model)     :   0.0137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7397  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9991  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2207
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0086
 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):  9.11E-007 Pa (6.83E-009 mm Hg)
  Log Koa (Koawin est  ): 16.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29 
       Octanol/air (Koa) model:  4.22E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.2983 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.301E+004
      Log Koc:  4.114 

 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 = 3.057 (BCF = 1140)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.117E+010  hours   (4.654E+008 days)
    Half-Life from Model Lake : 1.219E+011  hours   (5.078E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       3.08e-005       1.07         1000       
   Water     3.1             4.32e+003    1000       
   Soil      85.4            8.64e+003    1000       
   Sediment  11.5            3.89e+004    0          
     Persistence Time: 9.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement