ChemSpider 2D Image | (3-bromo-5-tert-butyl-4-hydroxybenzylidene)malononitrile | C14H13BrN2O

(3-bromo-5-tert-butyl-4-hydroxybenzylidene)malononitrile

  • Molecular FormulaC14H13BrN2O
  • Average mass305.170 Da
  • Monoisotopic mass304.021118 Da
  • ChemSpider ID1963

More details:






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

(3-bromo-5-tert-butyl-4-hydroxybenzylidene)malononitrile
[3-Brom-4-hydroxy-5-(2-methyl-2-propanyl)benzyliden]malononitril [German] [ACD/IUPAC Name]
[3-Bromo-4-hydroxy-5-(2-methyl-2-propanyl)benzylidene]malononitrile [ACD/IUPAC Name]
[3-Bromo-4-hydroxy-5-(2-méthyl-2-propanyl)benzylidène]malononitrile [French] [ACD/IUPAC Name]
2-[(3-bromo-4-hydroxy-5-tert-butyl-phenyl)methylidene]propanedinitrile
65678-07-1 [RN]
propanedinitrile, [[3-bromo-5-(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]-
Propanedinitrile, 2-[[3-bromo-5-(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]- [ACD/Index Name]
[65678-07-1] [RN]
2-(3-bromo-5-(tert-butyl)-4-hydroxybenzylidene)malononitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG 1024 [DBID]
AG-1024 [DBID]
AG-1024; Tyrphostin AG 1024 [DBID]
AG-1024|AG1024|tyrphostin AG 1024 [DBID]
T6068 [DBID]
Tyrphostin AG 1024 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 379.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 183.5±27.9 °C
Index of Refraction: 1.609
Molar Refractivity: 74.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 944.90
ACD/KOC (pH 5.5): 4670.13
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 412.35
ACD/KOC (pH 7.4): 2038.03
Polar Surface Area: 68 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 214.8±3.0 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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-008  (Modified Grain method)
    Subcooled liquid VP: 3.42E-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):  3.851
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2168.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.116E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -10.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0378
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0683  (months      )
   Biowin4 (Primary Survey Model) :   3.0098  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2700
   Biowin6 (MITI Non-Linear Model):   0.0431
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0795
 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):  4.56E-005 Pa (3.42E-007 mm Hg)
  Log Koa (Koawin est  ): 14.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0658 
       Octanol/air (Koa) model:  112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.704 
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6167 E-12 cm3/molecule-sec
      Half-Life =     2.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.801 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005250 E-17 cm3/molecule-sec
      Half-Life =   218.285 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.772 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.038E+004
      Log Koc:  4.309 

 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 = 2.266 (BCF = 184.3)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.958E+008  hours   (2.899E+007 days)
    Half-Life from Model Lake :  7.59E+009  hours   (3.163E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       2.65e-005       55           1000       
   Water     7.8             1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  6.7             1.3e+004     0          
     Persistence Time: 3.07e+003 hr




                    

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