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ChemSpider 2D Image | 2-(4-tert-Butylphenoxy)-5-nitrobenzaldehyde | C17H17NO4

2-(4-tert-Butylphenoxy)-5-nitrobenzaldehyde

  • Molecular FormulaC17H17NO4
  • Average mass299.321 Da
  • Monoisotopic mass299.115753 Da
  • ChemSpider ID2080329

More details:

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

175278-47-4 [RN]
2-(4-tert-Butylphenoxy)-5-nitrobenzaldehyde
2-[4-(2-Methyl-2-propanyl)phenoxy]-5-nitrobenzaldehyd [German] [ACD/IUPAC Name]
2-[4-(2-Methyl-2-propanyl)phenoxy]-5-nitrobenzaldehyde [ACD/IUPAC Name]
2-[4-(2-Méthyl-2-propanyl)phénoxy]-5-nitrobenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 2-[4-(1,1-dimethylethyl)phenoxy]-5-nitro- [ACD/Index Name]
[175278-47-4] [RN]
2-(4-(tert-Butyl)phenoxy)-5-nitrobenzaldehyde
2-[4-(tert-butyl)phenoxy]-5-nitrobenzaldehyde
BENZALDEHYDE,2-[4-(1,1-DIMETHYLETHYL)PHENOXY]-5-NITRO-
More...

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

CCRIS 4693 [DBID]
ZINC00160619 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 395.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 150.4±28.5 °C
Index of Refraction: 1.589
Molar Refractivity: 84.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2332.24
ACD/KOC (pH 5.5): 8958.77
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2332.24
ACD/KOC (pH 7.4): 8958.77
Polar Surface Area: 72 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 250.2±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-007  (Modified Grain method)
    Subcooled liquid VP: 3.74E-006 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):  0.5351
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-009  atm-m3/mole
   Group Method:   2.68E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.016E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -6.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5326
   Biowin2 (Non-Linear Model)     :   0.9812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1202  (months      )
   Biowin4 (Primary Survey Model) :   3.4278  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3670
   Biowin6 (MITI Non-Linear Model):   0.0409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3184
 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):  0.000499 Pa (3.74E-006 mm Hg)
  Log Koa (Koawin est  ): 11.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00602 
       Octanol/air (Koa) model:  0.0897 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.179 
       Mackay model           :  0.325 
       Octanol/air (Koa) model:  0.878 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0539 E-12 cm3/molecule-sec
      Half-Life =     0.485 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.820 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4261
      Log Koc:  3.629 

 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 = 2.884 (BCF = 765)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  3.78E+004  hours   (1575 days)
    Half-Life from Model Lake : 4.125E+005  hours   (1.719E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.0859          11.6         1000       
   Water     8.62            1.44e+003    1000       
   Soil      79.3            2.88e+003    1000       
   Sediment  12              1.3e+004     0          
     Persistence Time: 2.58e+003 hr

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