ChemSpider 2D Image | (4,5-Dimethoxy-2-nitrophenyl)(phenyl)methanol | C15H15NO5

(4,5-Dimethoxy-2-nitrophenyl)(phenyl)methanol

  • Molecular FormulaC15H15NO5
  • Average mass289.283 Da
  • Monoisotopic mass289.095032 Da
  • ChemSpider ID2035008

More details:






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

(4,5-Dimethoxy-2-nitrophenyl)(phenyl)methanol [ACD/IUPAC Name]
(4,5-Dimethoxy-2-nitrophenyl)(phenyl)methanol [German] [ACD/IUPAC Name]
(4,5-Diméthoxy-2-nitrophényl)(phényl)méthanol [French] [ACD/IUPAC Name]
Benzenemethanol, 4,5-dimethoxy-2-nitro-α-phenyl- [ACD/Index Name]
(4,5-dimethoxy-2-nitrophenyl)-phenylmethanol
(4,5-Dimethoxy-2-nitro-phenyl)-phenyl-methanol
(R)-(4,5-dimethoxy-2-nitrophenyl)-phenylmethanol
179104-60-0 [RN]
AC1MBOIS
AGN-PC-0JVT1Q
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0010161 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 491.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 250.8±28.7 °C
    Index of Refraction: 1.594
    Molar Refractivity: 77.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 49.82
    ACD/KOC (pH 5.5): 570.96
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 49.82
    ACD/KOC (pH 7.4): 570.96
    Polar Surface Area: 85 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 226.9±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) =  2.17
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  417.95  (Adapted Stein & Brown method)
        Melting Pt (deg C):  166.29  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.92E-009  (Modified Grain method)
        Subcooled liquid VP: 5.48E-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):  80.54
           log Kow used: 2.17 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  47.39 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Benzyl Alcohols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.42E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.074E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.17  (KowWin est)
      Log Kaw used:  -11.005  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.175
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8554
       Biowin2 (Non-Linear Model)     :   0.9782
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4560  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6106  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2641
       Biowin6 (MITI Non-Linear Model):   0.0311
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5349
     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):  7.31E-006 Pa (5.48E-008 mm Hg)
      Log Koa (Koawin est  ): 13.175
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.411 
           Octanol/air (Koa) model:  3.67 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.937 
           Mackay model           :  0.97 
           Octanol/air (Koa) model:  0.997 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  18.7306 E-12 cm3/molecule-sec
          Half-Life =     0.571 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.853 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  351
          Log Koc:  2.545 
    
     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 = 0.323 (BCF = 2.103)
           log Kow used: 2.17 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.115E+009  hours   (1.715E+008 days)
        Half-Life from Model Lake : 4.489E+010  hours   (1.87E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.44  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.34  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       4.34e-005       13.7         1000       
       Water     20.2            900          1000       
       Soil      79.7            1.8e+003     1000       
       Sediment  0.0969          8.1e+003     0          
         Persistence Time: 1.51e+003 hr
    
    
    
    
                        

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