ChemSpider 2D Image | 4,4'-(Hydroxycarbonimidoyl)bis(N,N-dimethylaniline) | C17H21N3O

4,4'-(Hydroxycarbonimidoyl)bis(N,N-dimethylaniline)

  • Molecular FormulaC17H21N3O
  • Average mass283.368 Da
  • Monoisotopic mass283.168457 Da
  • ChemSpider ID14824

More details:

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

4,4'-(Hydroxycarbonimidoyl)bis(N,N-dimethylaniline) [ACD/IUPAC Name]
1714-51-8 [RN]
4,4'-(Hydroxycarbonimidoyl)bis(N,N-diméthylaniline) [French] [ACD/IUPAC Name]
4,4'-(Hydroxykohlenstoffimidoyl)bis(N,N-dimethylanilin) [German] [ACD/IUPAC Name]
83UEA75H5R
Benzophenone, 4,4'-bis(dimethylamino)-, oxime
Methanone, bis(4-(dimethylamino)phenyl)-, oxime (9CI)
Methanone, bis[4- (dimethylamino)phenyl]-, oxime
Methanone, bis[4-(dimethylamino)phenyl]-, oxime [ACD/Index Name]
(4-{[4-(dimethylamino)phenyl](hydroxyimino)methyl}phenyl)dimethylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1539/0066951 [DBID]
BRN 2859295 [DBID]
NSC 43959 [DBID]
NSC43959 [DBID]
TimTec1_004542 [DBID]
ZINC00051570 [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: 452.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 227.1±28.7 °C
Index of Refraction: 1.558
Molar Refractivity: 86.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 267.92
ACD/KOC (pH 5.5): 1772.92
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 342.90
ACD/KOC (pH 7.4): 2269.04
Polar Surface Area: 39 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 37.1±7.0 dyne/cm
Molar Volume: 269.4±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-009  (Modified Grain method)
    Subcooled liquid VP: 5.91E-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):  5.987
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.887E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -9.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2021
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0633  (months      )
   Biowin4 (Primary Survey Model) :   2.8629  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2332
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3954
 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):  7.88E-006 Pa (5.91E-008 mm Hg)
  Log Koa (Koawin est  ): 13.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.381 
       Octanol/air (Koa) model:  8.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.0592 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.782E+004
      Log Koc:  4.680 

 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 = 2.373 (BCF = 236)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.352E+008  hours   (5.633E+006 days)
    Half-Life from Model Lake : 1.475E+009  hours   (6.145E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.000589        1.25         1000       
   Water     8.59            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.51            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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