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Search term: VNJLUJMOYWEPSU-ZVHZXABRSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | (4-Bromo-benzylidene)-[2-(4-dimethylamino-phenyl)-benzooxazol-5-yl]-amine | C22H18BrN3O

(4-Bromo-benzylidene)-[2-(4-dimethylamino-phenyl)-benzooxazol-5-yl]-amine

  • Molecular FormulaC22H18BrN3O
  • Average mass420.302 Da
  • Monoisotopic mass419.063324 Da
  • ChemSpider ID1317022
  • Double-bond stereo - Double-bond stereo


More details:






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

(4-Bromo-benzylidene)-[2-(4-dimethylamino-phenyl)-benzooxazol-5-yl]-amine
4-{5-[(E)-(4-Brombenzyliden)amino]-1,3-benzoxazol-2-yl}-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-{5-[(E)-(4-Bromobenzylidene)amino]-1,3-benzoxazol-2-yl}-N,N-dimethylaniline [ACD/IUPAC Name]
4-{5-[(E)-(4-Bromobenzylidène)amino]-1,3-benzoxazol-2-yl}-N,N-diméthylaniline [French] [ACD/IUPAC Name]
5-Benzoxazolamine, N-[(1E)-(4-bromophenyl)methylene]-2-[4-(dimethylamino)phenyl]- [ACD/Index Name]
(E)-N-(4-bromobenzylidene)-2-(4-(dimethylamino)phenyl)benzo[d]oxazol-5-amine
324016-79-7 [RN]
N-(4-bromobenzylidene)-N-{2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl}amine
VNJLUJMOYWEPSU-UHFFFAOYSA-N

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

AG-690/11629430 [DBID]
BAS 00413158 [DBID]
EU-0034697 [DBID]
ZINC01922568 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 536.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.2±27.3 °C
Index of Refraction: 1.645
Molar Refractivity: 112.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 373.05
ACD/KOC (pH 5.5): 1014.52
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6191.82
ACD/KOC (pH 7.4): 16838.62
Polar Surface Area: 42 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 310.1±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.35E-011  (Modified Grain method)
    Subcooled liquid VP: 9.24E-009 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):  0.02767
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.469E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -9.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2318
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8795  (months      )
   Biowin4 (Primary Survey Model) :   2.7998  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3749
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4146
 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):  1.23E-006 Pa (9.24E-009 mm Hg)
  Log Koa (Koawin est  ): 15.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44 
       Octanol/air (Koa) model:  566 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.8015 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.574E+006
      Log Koc:  6.553 

 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 = 3.734 (BCF = 5421)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.968E+008  hours   (8.199E+006 days)
    Half-Life from Model Lake : 2.147E+009  hours   (8.944E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       0.00212         1.21         1000       
   Water     3.19            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  43.7            1.3e+004     0          
     Persistence Time: 4.55e+003 hr




                    

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