ChemSpider 2D Image | N-[5-(3,4-Dimethoxyphenyl)-2-methyl-3-furoyl]valine | C19H23NO6

N-[5-(3,4-Dimethoxyphenyl)-2-methyl-3-furoyl]valine

  • Molecular FormulaC19H23NO6
  • Average mass361.389 Da
  • Monoisotopic mass361.152527 Da
  • ChemSpider ID570334

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

N-[5-(3,4-Dimethoxyphenyl)-2-methyl-3-furoyl]valin [German] [ACD/IUPAC Name]
N-[5-(3,4-Dimethoxyphenyl)-2-methyl-3-furoyl]valine [ACD/IUPAC Name]
N-[5-(3,4-Diméthoxyphényl)-2-méthyl-3-furoyl]valine [French] [ACD/IUPAC Name]
Valine, N-[[5-(3,4-dimethoxyphenyl)-2-methyl-3-furanyl]carbonyl]- [ACD/Index Name]
1008481-51-3 [RN]
2-(5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carboxamido)-3-methylbutanoic acid
2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-methylbutanoic acid
2-{[5-(3,4-dimethoxyphenyl)-2-methyl(3-furyl)]carbonylamino}-3-methylbutanoic cid
2-{[5-(3,4-Dimethoxy-phenyl)-2-methyl-furan-3-carbonyl]-amino}-3-methyl-butyric
2-{[5-(3,4-Dimethoxy-phenyl)-2-methyl-furan-3-carbonyl]-amino}-3-methyl-butyric acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3606/0152810 [DBID]
AH-487/42644781 [DBID]
BAS 08169721 [DBID]
MLS000075243 [DBID]
SMR000014792 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 508.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 261.3±30.1 °C
Index of Refraction: 1.538
Molar Refractivity: 95.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.97
ACD/LogD (pH 7.4): -1.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 303.5±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-011  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  11.66
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.016 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.160E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -13.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1768
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5198  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0030  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3099
   Biowin6 (MITI Non-Linear Model):   0.0707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5925
 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):  2.43E-007 Pa (1.82E-009 mm Hg)
  Log Koa (Koawin est  ): 16.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.4 
       Octanol/air (Koa) model:  1.55E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.5425 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.483 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  616.4
      Log Koc:  2.790 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.231E+012  hours   (9.294E+010 days)
    Half-Life from Model Lake : 2.433E+013  hours   (1.014E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       2.86e-006       2.97         1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.364           8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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