ChemSpider 2D Image | Isopropamide | C23H33N2O

Isopropamide

  • Molecular FormulaC23H33N2O
  • Average mass353.520 Da
  • Monoisotopic mass353.258728 Da
  • ChemSpider ID3643
  • Charge - Charge


More details:






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

4-Amino-N,N-diisopropyl-N-methyl-4-oxo-3,3-diphenyl-1-butanaminium [ACD/IUPAC Name]
4-Amino-N,N-diisopropyl-N-methyl-4-oxo-3,3-diphenyl-1-butanaminium [German] [ACD/IUPAC Name]
4-Amino-N,N-diisopropyl-N-méthyl-4-oxo-3,3-diphényl-1-butanaminium [French] [ACD/IUPAC Name]
4-amino-N-methyl-N,N-bis(1-methylethyl)-4-oxo-3,3-diphenylbutan-1-aminium
Benzenepropanaminium, γ-(aminocarbonyl)-N-methyl-N,N-bis(1-methylethyl)-γ-phenyl- [ACD/Index Name]
Benzenepropanaminium, γ-(aminocarbonyl)-N-methyl-N,N-bis(1-methylethyl)-γ-phenyl-
Isopropamide [Wiki]
(3-carbamoyl-3,3-diphenylpropyl)(methyl)bis(propan-2-yl)azanium
(3-Carbamoyl-3,3-diphenylpropyl)diisopropylmethyl ammonium iodide
[4-amino-4-keto-3,3-di(phenyl)butyl]-diisopropyl-methyl-ammonium
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C07055 [DBID]
DivK1c_000240 [DBID]
KBio1_000240 [DBID]
KBio2_000683 [DBID]
KBio2_003251 [DBID]
KBio2_005819 [DBID]
KBio3_001426 [DBID]
KBioGR_000425 [DBID]
KBioSS_000683 [DBID]
NCGC00016308-01 [DBID]
More...

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -3.49
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.96
ACD/LogD (pH 7.4): -1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.96
Polar Surface Area: 43 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-014  (Modified Grain method)
    Subcooled liquid VP: 9.87E-012 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):  582
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058519 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.391E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -18.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8616
   Biowin2 (Non-Linear Model)     :   0.9279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1956  (months      )
   Biowin4 (Primary Survey Model) :   3.3994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0729
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6992
 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):  1.32E-009 Pa (9.87E-012 mm Hg)
  Log Koa (Koawin est  ): 19.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E+003 
       Octanol/air (Koa) model:  4.02E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.7739 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.724E+005
      Log Koc:  5.828 

 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: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.871E+016  hours   (2.03E+015 days)
    Half-Life from Model Lake : 5.314E+017  hours   (2.214E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       4.02e-008       4.02         1000       
   Water     40.7            1.44e+003    1000       
   Soil      59.2            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.34e+003 hr




                    

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