ChemSpider 2D Image | NH-3 | C28H27NO6

NH-3

  • Molecular FormulaC28H27NO6
  • Average mass473.517 Da
  • Monoisotopic mass473.183838 Da
  • ChemSpider ID8203393

More details:






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

(4-(4-hydroxy-3-isopropyl-5-(4-nitrophenylethynyl)benzyl)-3,5-dimethylphenoxy)acetic acid
(4-{4-hydroxy-3-[(4-nitrophenyl)ethynyl]-5-(propan-2-yl)benzyl}-3,5-dimethylphenoxy)acetic acid
(4-{4-Hydroxy-3-isopropyl-5-[(4-nitrophenyl)ethinyl]benzyl}-3,5-dimethylphenoxy)essigsäure [German] [ACD/IUPAC Name]
(4-{4-Hydroxy-3-isopropyl-5-[(4-nitrophenyl)ethynyl]benzyl}-3,5-dimethylphenoxy)acetic acid [ACD/IUPAC Name]
Acetic acid, 2-[4-[[4-hydroxy-3-(1-methylethyl)-5-[2-(4-nitrophenyl)ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]- [ACD/Index Name]
Acide (4-{4-hydroxy-3-isopropyl-5-[(4-nitrophényl)éthynyl]benzyl}-3,5-diméthylphénoxy)acétique [French] [ACD/IUPAC Name]
NH-3
{4-[4-Hydroxy-3-isopropyl-5-(4-nitro-phenylethynyl)-benzyl]-3,5-dimethyl-phenoxy}-acetic acid(NH-3)
2-[4-[[4-hydroxy-3-[2-(4-nitrophenyl)ethynyl]-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid
ACETIC ACID, [4-[[4-HYDROXY-3-(1-METHYLETHYL)-5-[(4-NITROPHENYL)ETHYNYL]PHENYL]METHYL]- 3,5-DIMETHYLPHENOXY]-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 679.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.8±3.0 kJ/mol
Flash Point: 364.8±31.5 °C
Index of Refraction: 1.646
Molar Refractivity: 131.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.14
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 194.57
ACD/KOC (pH 5.5): 342.68
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 8.78
ACD/KOC (pH 7.4): 15.47
Polar Surface Area: 113 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 66.2±5.0 dyne/cm
Molar Volume: 362.1±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) =  7.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-016  (Modified Grain method)
    Subcooled liquid VP: 2.9E-013 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):  0.002517
       log Kow used: 7.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.072E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.27  (KowWin est)
  Log Kaw used:  -15.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7562
   Biowin2 (Non-Linear Model)     :   0.4711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0466  (months      )
   Biowin4 (Primary Survey Model) :   3.2844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3101
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7758
 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):  3.87E-011 Pa (2.9E-013 mm Hg)
  Log Koa (Koawin est  ): 22.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76E+004 
       Octanol/air (Koa) model:  7.13E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.9754 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.432000 E-17 cm3/molecule-sec
      Half-Life =     2.653 Days (at 7E11 mol/cm3)
      Half-Life =     63.667 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.48E+006
      Log Koc:  6.394 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.115E+013  hours   (3.381E+012 days)
    Half-Life from Model Lake : 8.853E+014  hours   (3.689E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.00021         1.16         1000       
   Water     1.23            1.44e+003    1000       
   Soil      42.4            2.88e+003    1000       
   Sediment  56.4            1.3e+004     0          
     Persistence Time: 6.14e+003 hr




                    

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