ChemSpider 2D Image | 2-NITRO-2'-HYDROXY-3',5'-BIS(TERT-AMYL)AZOBENZENE | C22H29N3O3

2-NITRO-2'-HYDROXY-3',5'-BIS(TERT-AMYL)AZOBENZENE

  • Molecular FormulaC22H29N3O3
  • Average mass383.484 Da
  • Monoisotopic mass383.220886 Da
  • ChemSpider ID14030158

  • Double-bond stereo - Double-bond stereo

More details:

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

2,4-bis(1,1-dimethylpropyl)-6-[(E)-(2-nitrophenyl)diazenyl]phenol
2,4-Bis(1,1-dimethylpropyl)-6-[2-(2-nitrophenyl)diazenyl]phenol
2,4-Bis(2-methyl-2-butanyl)-6-[(E)-(2-nitrophenyl)diazenyl]phenol [ACD/IUPAC Name]
2,4-Bis(2-methyl-2-butanyl)-6-[(E)-(2-nitrophenyl)diazenyl]phenol [German] [ACD/IUPAC Name]
2,4-Bis(2-méthyl-2-butanyl)-6-[(E)-(2-nitrophényl)diazényl]phénol [French] [ACD/IUPAC Name]
257-716-3 [EINECS]
2-NITRO-2'-HYDROXY-3',5'-BIS(TERT-AMYL)AZOBENZENE
52184-19-7 [RN]
Phenol, 2,4-bis(1,1-dimethylpropyl)-6-[(2-nitrophenyl)azo]-
phenol, 2,4-bis(1,1-dimethylpropyl)-6-[(E)-(2-nitrophenyl)azo]-
More...

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

93OC7QAJ13 [DBID]
UNII:93OC7QAJ13 [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: 506.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 259.9±30.1 °C
Index of Refraction: 1.555
Molar Refractivity: 111.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.98
ACD/LogD (pH 5.5): 7.17
ACD/BCF (pH 5.5): 165625.86
ACD/KOC (pH 5.5): 189405.41
ACD/LogD (pH 7.4): 7.16
ACD/BCF (pH 7.4): 161890.86
ACD/KOC (pH 7.4): 185134.17
Polar Surface Area: 91 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 39.4±7.0 dyne/cm
Molar Volume: 347.1±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) =  9.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-010  (Modified Grain method)
    Subcooled liquid VP: 9.76E-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):  3.976e-005
       log Kow used: 9.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0041964 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-011  atm-m3/mole
   Group Method:   1.51E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.536E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.53  (KowWin est)
  Log Kaw used:  -8.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2339
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5139  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8661  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3122
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9638
 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):  1.3E-006 Pa (9.76E-009 mm Hg)
  Log Koa (Koawin est  ): 18.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31 
       Octanol/air (Koa) model:  2.87E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4132 E-12 cm3/molecule-sec
      Half-Life =     2.424 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.803E+005
      Log Koc:  5.892 

 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 = 0.550 (BCF = 3.548)
       log Kow used: 9.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.593E+006  hours   (3.164E+005 days)
    Half-Life from Model Lake : 8.283E+007  hours   (3.451E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0126          58.2         1000       
   Water     0.6             4.32e+003    1000       
   Soil      51.4            8.64e+003    1000       
   Sediment  48              3.89e+004    0          
     Persistence Time: 1.45e+004 hr

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