ChemSpider 2D Image | 6-Bromo-2-imino-N-(2,4,4-trimethyl-2-pentanyl)-2H-chromene-3-carboxamide | C18H23BrN2O2

6-Bromo-2-imino-N-(2,4,4-trimethyl-2-pentanyl)-2H-chromene-3-carboxamide

  • Molecular FormulaC18H23BrN2O2
  • Average mass379.291 Da
  • Monoisotopic mass378.094269 Da
  • ChemSpider ID12510042

More details:

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

2H-1-Benzopyran-3-carboxamide, 6-bromo-2-imino-N-(1,1,3,3-tetramethylbutyl)- [ACD/Index Name]
6-Brom-2-imino-N-(2,4,4-trimethyl-2-pentanyl)-2H-chromen-3-carboxamid [German] [ACD/IUPAC Name]
6-Bromo-2-imino-N-(2,4,4-trimethyl-2-pentanyl)-2H-chromene-3-carboxamide [ACD/IUPAC Name]
6-Bromo-2-imino-N-(2,4,4-triméthyl-2-pentanyl)-2H-chromène-3-carboxamide [French] [ACD/IUPAC Name]
(6-bromo-2-iminochromen-3-yl)-N-(1,1,3,3-tetramethylbutyl)carboxamide
6-Bromo-2-imino-2H-chromene-3-carboxylic acid (1,1,3,3-tetramethyl-butyl)-amide
6-bromo-2-imino-N-(2,4,4-trimethylpentan-2-yl)-2H-chromene-3-carboxamide
6-bromo-2-imino-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide
MFCD06083175

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.572
    Molar Refractivity: 95.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.76
    ACD/LogD (pH 5.5): 4.44
    ACD/BCF (pH 5.5): 1396.24
    ACD/KOC (pH 5.5): 6200.56
    ACD/LogD (pH 7.4): 4.44
    ACD/BCF (pH 7.4): 1399.89
    ACD/KOC (pH 7.4): 6216.81
    Polar Surface Area: 62 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 39.8±7.0 dyne/cm
    Molar Volume: 289.5±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-010  (Modified Grain method)
    Subcooled liquid VP: 5.79E-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):  0.03773
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44335 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides
       Esters (imidic)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.127E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -10.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2989
   Biowin2 (Non-Linear Model)     :   0.0081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7465  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0455  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0947
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1319
 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):  7.72E-006 Pa (5.79E-008 mm Hg)
  Log Koa (Koawin est  ): 16.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.389 
       Octanol/air (Koa) model:  3.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.9590 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.920 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.077E+004
      Log Koc:  4.610 

 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 = 3.842 (BCF = 6943)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.357E+008  hours   (3.065E+007 days)
    Half-Life from Model Lake : 8.025E+009  hours   (3.344E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       3.65e-005       4.04         1000       
   Water     1.32            4.32e+003    1000       
   Soil      62.3            8.64e+003    1000       
   Sediment  36.4            3.89e+004    0          
     Persistence Time: 1.26e+004 hr

    Click to predict properties on the Chemicalize site


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