ChemSpider 2D Image | o-(p-(dimethylamino)benzylideneamino)phenol | C15H16N2O

o-(p-(dimethylamino)benzylideneamino)phenol

  • Molecular FormulaC15H16N2O
  • Average mass240.300 Da
  • Monoisotopic mass240.126266 Da
  • ChemSpider ID237465

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(((E)-[4-(Dimethylamino)phenyl]methylidene)amino)phenol
2-({(E)-[4-(Dimethylamino)phenyl]methylene}amino)phenol
2-{(E)-[4-(Dimethylamino)benzyliden]amino}phenol [German] [ACD/IUPAC Name]
2-{(E)-[4-(Dimethylamino)benzylidene]amino}phenol [ACD/IUPAC Name]
2-{(E)-[4-(Diméthylamino)benzylidène]amino}phénol [French] [ACD/IUPAC Name]
o-(p-(dimethylamino)benzylideneamino)phenol
Phenol, 2-[[(1E)-[4-(dimethylamino)phenyl]methylene]amino]- [ACD/Index Name]
(E)-2-((4-(dimethylamino)benzylidene)amino)phenol
1624-49-3 [RN]
2-((4-(Dimethylamino)benzylidene)amino)phenol
More...

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

NSC112118 [DBID]
ZINC06645457 [DBID]
ZINC08150599 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 427.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 212.5±24.6 °C
Index of Refraction: 1.563
Molar Refractivity: 74.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 84.04
ACD/KOC (pH 5.5): 811.79
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.04
ACD/KOC (pH 7.4): 860.03
Polar Surface Area: 36 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 38.5±7.0 dyne/cm
Molar Volume: 228.1±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-006  (Modified Grain method)
    Subcooled liquid VP: 1.18E-005 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):  340.2
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1056.6 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 :   1.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.125E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -8.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5437
   Biowin2 (Non-Linear Model)     :   0.1521
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4697  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0334
   Biowin6 (MITI Non-Linear Model):   0.0293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0475
 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):  0.00157 Pa (1.18E-005 mm Hg)
  Log Koa (Koawin est  ): 11.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00191 
       Octanol/air (Koa) model:  0.0292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0644 
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  0.701 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.6096 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.604E+004
      Log Koc:  4.205 

 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 = 1.532 (BCF = 34.05)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.568E+006  hours   (2.32E+005 days)
    Half-Life from Model Lake : 6.074E+007  hours   (2.531E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       0.00133         1.25         1000       
   Water     13.4            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.245           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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