ChemSpider 2D Image | disofenin | C18H26N2O5

disofenin

  • Molecular FormulaC18H26N2O5
  • Average mass350.409 Da
  • Monoisotopic mass350.184174 Da
  • ChemSpider ID150080

More details:

Featured data source
The Merck Index Online

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

[[[(2,6-Diisopropylphenyl)carbamoyl]methyl]imino]diacetic Acid
2,2'-({2-[(2,6-Diisopropylphenyl)amino]-2-oxoethyl}imino)diacetic acid [ACD/IUPAC Name]
2,2'-({2-[(2,6-Diisopropylphenyl)amino]-2-oxoethyl}imino)diessigsäure [German] [ACD/IUPAC Name]
4V891LH5NB
65717-97-7 [RN]
Acetic acid, 2,2'-[[2-[[2,6-bis(1-methylethyl)phenyl]amino]-2-oxoethyl]imino]bis- [ACD/Index Name]
Acide 2,2'-({2-[(2,6-diisopropylphényl)amino]-2-oxoéthyl}imino)diacétique [French] [ACD/IUPAC Name]
DISIDA
disofenin [BAN] [INN] [USAN]
disofenina [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4786 [DBID]
D03873 [DBID]
D9272_SIGMA [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: 567.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.6±3.0 kJ/mol
    Flash Point: 296.8±30.1 °C
    Index of Refraction: 1.575
    Molar Refractivity: 94.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): -0.94
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 107 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 285.2±3.0 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) =  -0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-014  (Modified Grain method)
    Subcooled liquid VP: 1.03E-010 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):  8.484
       log Kow used: -0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.751 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 :   5.09E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.592E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.61  (KowWin est)
  Log Kaw used:  -15.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8403
   Biowin2 (Non-Linear Model)     :   0.7194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6953  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8937  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2288
   Biowin6 (MITI Non-Linear Model):   0.0464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1224
 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):  1.37E-008 Pa (1.03E-010 mm Hg)
  Log Koa (Koawin est  ): 15.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  218 
       Octanol/air (Koa) model:  290 
   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 = 109.1135 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.176 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    :  1218
      Log Koc:  3.086 

 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: -0.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.153E+014  hours   (8.972E+012 days)
    Half-Life from Model Lake : 2.349E+015  hours   (9.787E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.6e-006        2.35         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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