ChemSpider 2D Image | N-(3-Methoxyphenyl)-N-{2-oxo-2-[(tetrahydro-2-furanylmethyl)amino]ethyl}-N'-(1,3-thiazol-2-yl)succinamide | C21H26N4O5S

N-(3-Methoxyphenyl)-N-{2-oxo-2-[(tetrahydro-2-furanylmethyl)amino]ethyl}-N'-(1,3-thiazol-2-yl)succinamide

  • Molecular FormulaC21H26N4O5S
  • Average mass446.520 Da
  • Monoisotopic mass446.162384 Da
  • ChemSpider ID2456785

More details:

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

Butanediamide, N1-(3-methoxyphenyl)-N1-[2-oxo-2-[[(tetrahydro-2-furanyl)methyl]amino]ethyl]-N4-2-thiazolyl- [ACD/Index Name]
N-(3-Methoxyphenyl)-N-{2-oxo-2-[(tetrahydro-2-furanylmethyl)amino]ethyl}-N'-(1,3-thiazol-2-yl)succinamid [German] [ACD/IUPAC Name]
N-(3-Methoxyphenyl)-N-{2-oxo-2-[(tetrahydro-2-furanylmethyl)amino]ethyl}-N'-(1,3-thiazol-2-yl)succinamide [ACD/IUPAC Name]
N-(3-Méthoxyphényl)-N-{2-oxo-2-[(tétrahydro-2-furanylméthyl)amino]éthyl}-N'-(1,3-thiazol-2-yl)succinamide [French] [ACD/IUPAC Name]
N'-[2-keto-2-(tetrahydrofurfurylamino)ethyl]-N'-(3-methoxyphenyl)-N-thiazol-2-yl-succinamide

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

ASN 05396386 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.618
Molar Refractivity: 117.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 2.28
ACD/KOC (pH 5.5): 62.69
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 2.22
ACD/KOC (pH 7.4): 61.13
Polar Surface Area: 138 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 336.5±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  700.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-016  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  145.4
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7040.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.49E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.768E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -21.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9500
   Biowin2 (Non-Linear Model)     :   0.9724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9830  (months      )
   Biowin4 (Primary Survey Model) :   3.8872  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2793
   Biowin6 (MITI Non-Linear Model):   0.0307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8156
 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):  2.21E-011 Pa (1.66E-013 mm Hg)
  Log Koa (Koawin est  ): 22.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+005 
       Octanol/air (Koa) model:  1.03E+010 
   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 = 184.6486 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.171E+004
      Log Koc:  4.068 

 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 = 0.231 (BCF = 1.702)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.49E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.304E+020  hours   (5.432E+018 days)
    Half-Life from Model Lake : 1.422E+021  hours   (5.926E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.21e-009       1.39         1000       
   Water     40.2            1.44e+003    1000       
   Soil      59.7            2.88e+003    1000       
   Sediment  0.091           1.3e+004     0          
     Persistence Time: 1.35e+003 hr

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