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Search term: MF = 'C_{18}H_{16}BrN_{3}O'
ChemSpider 2D Image | 2-Amino-4-(4-bromophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile | C18H16BrN3O

2-Amino-4-(4-bromophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile

  • Molecular FormulaC18H16BrN3O
  • Average mass370.243 Da
  • Monoisotopic mass369.047668 Da
  • ChemSpider ID2121220

More details:

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

2-Amino-4-(4-bromophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-(4-bromophényl)-7-(diméthylamino)-4H-chromène-3-carbonitrile [French] [ACD/IUPAC Name]
2-Amino-4-(4-bromphenyl)-7-(dimethylamino)-4H-chromen-3-carbonitril [German] [ACD/IUPAC Name]
4H-1-Benzopyran-3-carbonitrile, 2-amino-4-(4-bromophenyl)-7-(dimethylamino)- [ACD/Index Name]
2-Amino-4-(4-bromo-phenyl)-7-dimethylamino-4H-chromene-3-carbonitrile
2-amino-7-(dimethylamino)-4-(4-bromophenyl)-4H-chromene-3-carbonitrile

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

AG-690/11550168 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 546.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 284.0±30.1 °C
Index of Refraction: 1.688
Molar Refractivity: 93.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 500.32
ACD/KOC (pH 5.5): 2902.71
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 545.97
ACD/KOC (pH 7.4): 3167.57
Polar Surface Area: 62 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 66.2±5.0 dyne/cm
Molar Volume: 245.3±5.0 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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-009  (Modified Grain method)
    Subcooled liquid VP: 1.05E-007 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):  145.3
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  351 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.95E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.795E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -9.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9031
   Biowin2 (Non-Linear Model)     :   0.9191
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7993  (months      )
   Biowin4 (Primary Survey Model) :   2.8587  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0414
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7920
 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):  1.4E-005 Pa (1.05E-007 mm Hg)
  Log Koa (Koawin est  ): 12.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  0.431 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.886 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.0296 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.284375 E-17 cm3/molecule-sec
      Half-Life =     4.030 Days (at 7E11 mol/cm3)
      Half-Life =     96.717 Hrs
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9144
      Log Koc:  3.961 

 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 = 1.328 (BCF = 21.31)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.95E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.893E+008  hours   (7.889E+006 days)
    Half-Life from Model Lake : 2.066E+009  hours   (8.606E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.000397        1.08         1000       
   Water     13.3            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  0.147           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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