ChemSpider 2D Image | 1-{[(Dicyclopropylmethylene)amino]oxy}-3-[(3-iodophenyl)amino]-2-propanol | C16H21IN2O2

1-{[(Dicyclopropylmethylene)amino]oxy}-3-[(3-iodophenyl)amino]-2-propanol

  • Molecular FormulaC16H21IN2O2
  • Average mass400.255 Da
  • Monoisotopic mass400.064758 Da
  • ChemSpider ID8700398

More details:

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

1-{[(Dicyclopropylmethylen)amino]oxy}-3-[(3-iodphenyl)amino]-2-propanol [German] [ACD/IUPAC Name]
1-{[(Dicyclopropylmethylene)amino]oxy}-3-[(3-iodophenyl)amino]-2-propanol [ACD/IUPAC Name]
1-{[(Dicyclopropylméthylène)amino]oxy}-3-[(3-iodophényl)amino]-2-propanol [French] [ACD/IUPAC Name]
Methanone, dicyclopropyl-, O-[2-hydroxy-3-[(3-iodophenyl)amino]propyl]oxime [ACD/Index Name]
CHEMBL40412
Dicyclopropyl-methanone O-[2-hydroxy-3-(3-iodo-phenylamino)-propyl]-oxime

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

Density: 1.7±0.1 g/cm3
Boiling Point: 532.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 275.7±32.9 °C
Index of Refraction: 1.686
Molar Refractivity: 89.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 222.64
ACD/KOC (pH 5.5): 1663.45
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 224.45
ACD/KOC (pH 7.4): 1676.97
Polar Surface Area: 54 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 235.5±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-010  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  1.016
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.321 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.183E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -10.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2766
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2947  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1643  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6744
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2057
 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):  2.2E-006 Pa (1.65E-008 mm Hg)
  Log Koa (Koawin est  ): 14.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36 
       Octanol/air (Koa) model:  55.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.6863 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4338
      Log Koc:  3.637 

 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 = 1.785 (BCF = 61)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.151E+008  hours   (3.813E+007 days)
    Half-Life from Model Lake : 9.983E+009  hours   (4.16E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.000576        5.17         1000       
   Water     10.9            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.02            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

Click to predict properties on the Chemicalize site


Advertisement