ChemSpider 2D Image | MFCD00002245 | C17H18N2O2

MFCD00002245

  • Molecular FormulaC17H18N2O2
  • Average mass282.337 Da
  • Monoisotopic mass282.136841 Da
  • ChemSpider ID10296916
  • Double-bond stereo - Double-bond stereo


More details:






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

1,3-Bis(o-hydroxybenzylideneamino)propane
120-70-7 [RN]
2,2'-{1,3-Propandiylbis[nitrilo(E)methylyliden]}diphenol [German] [ACD/IUPAC Name]
2,2'-{1,3-Propanediylbis[nitrilo(E)methylylidene]}diphenol [ACD/IUPAC Name]
2,2'-{1,3-Propanediylbis[nitrilo(E)méthylylidène]}diphénol [French] [ACD/IUPAC Name]
2,2'-{Propane-1,3-diylbis[nitrilo(E)methylylidene]}diphenol
2-[({3-[(2-hydroxybenzylidene)amino]propyl}imino)methyl]phenol
MFCD00002245
N,N'-Disalicylidene-1,3-diaminopropane
N,N'-Trimethylene-bis(salicylimine)
More...

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

250929_ALDRICH [DBID]
NSC 166332 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 466.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 307.6±16.6 °C
Index of Refraction: 1.574
Molar Refractivity: 83.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 25.34
ACD/KOC (pH 5.5): 190.69
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 53.58
ACD/KOC (pH 7.4): 403.15
Polar Surface Area: 65 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 253.2±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-009  (Modified Grain method)
    Subcooled liquid VP: 5.45E-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):  362.1
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.44 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.939E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -11.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8447
   Biowin2 (Non-Linear Model)     :   0.6935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6880  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1951
   Biowin6 (MITI Non-Linear Model):   0.1331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3782
 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):  7.27E-006 Pa (5.45E-008 mm Hg)
  Log Koa (Koawin est  ): 14.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.413 
       Octanol/air (Koa) model:  58.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.0810 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.215E+006
      Log Koc:  6.085 

 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 = 1.295 (BCF = 19.72)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.478E+010  hours   (1.033E+009 days)
    Half-Life from Model Lake : 2.703E+011  hours   (1.126E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       6.42e-006       2.91         1000       
   Water     15.2            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.148           8.1e+003     0          
     Persistence Time: 1.68e+003 hr




                    

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