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Search term: MF = 'C_{21}H_{24}N_{2}O_{7}'
ChemSpider 2D Image | 4-Nitrobenzyl N-(3,4-dimethoxybenzoyl)valinate | C21H24N2O7

4-Nitrobenzyl N-(3,4-dimethoxybenzoyl)valinate

  • Molecular FormulaC21H24N2O7
  • Average mass416.424 Da
  • Monoisotopic mass416.158356 Da
  • ChemSpider ID2211413

More details:

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

4-Nitrobenzyl N-(3,4-dimethoxybenzoyl)valinate [ACD/IUPAC Name]
4-Nitrobenzyl-N-(3,4-dimethoxybenzoyl)valinat [German] [ACD/IUPAC Name]
N-(3,4-Diméthoxybenzoyl)valinate de 4-nitrobenzyle [French] [ACD/IUPAC Name]
Valine, N-(3,4-dimethoxybenzoyl)-, (4-nitrophenyl)methyl ester [ACD/Index Name]
(4-nitrophenyl)methyl 2-[(3,4-dimethoxybenzoyl)amino]-3-methylbutanoate
1008039-69-7 [RN]
2-(3,4-Dimethoxy-benzoylamino)-3-methyl-butyric acid 4-nitro-benzyl ester
4-nitrobenzyl 2-(3,4-dimethoxybenzamido)-3-methylbutanoate
4-nitrobenzyl N-[(3,4-dimethoxyphenyl)carbonyl]valinate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 571.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.3±30.1 °C
    Index of Refraction: 1.561
    Molar Refractivity: 109.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 141.91
    ACD/KOC (pH 5.5): 1207.89
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 141.91
    ACD/KOC (pH 7.4): 1207.88
    Polar Surface Area: 120 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 337.1±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-012  (Modified Grain method)
    Subcooled liquid VP: 6.62E-010 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):  1.682
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1483 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.610E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -13.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8924
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0791  (months      )
   Biowin4 (Primary Survey Model) :   3.7272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0486
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7433
 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):  8.83E-008 Pa (6.62E-010 mm Hg)
  Log Koa (Koawin est  ): 16.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34 
       Octanol/air (Koa) model:  1.73E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.9694 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.015 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4517
      Log Koc:  3.655 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.088E-004  L/mol-sec
  Kb Half-Life at pH 8:     201.833  years  
  Kb Half-Life at pH 7:    2018.329  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.796 (BCF = 62.5)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.985E+012  hours   (8.269E+010 days)
    Half-Life from Model Lake : 2.165E+013  hours   (9.021E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       6.45e-006       8.03         1000       
   Water     9.8             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.439           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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