Found 2104 results

Search term: MF = 'C_{27}H_{32}N_{2}O_{4}S'
ChemSpider 2D Image | N-{1-(4-Ethylphenyl)-2-[(4-methoxybenzyl)amino]-2-oxoethyl}-N-(2-methoxyethyl)-2-(2-thienyl)acetamide | C27H32N2O4S

N-{1-(4-Ethylphenyl)-2-[(4-methoxybenzyl)amino]-2-oxoethyl}-N-(2-methoxyethyl)-2-(2-thienyl)acetamide

  • Molecular FormulaC27H32N2O4S
  • Average mass480.619 Da
  • Monoisotopic mass480.208282 Da
  • ChemSpider ID2462030

More details:

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

2-Thiopheneacetamide, N-[1-(4-ethylphenyl)-2-[[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)- [ACD/Index Name]
N-{1-(4-Ethylphenyl)-2-[(4-methoxybenzyl)amino]-2-oxoethyl}-N-(2-methoxyethyl)-2-(2-thienyl)acetamid [German] [ACD/IUPAC Name]
N-{1-(4-Ethylphenyl)-2-[(4-methoxybenzyl)amino]-2-oxoethyl}-N-(2-methoxyethyl)-2-(2-thienyl)acetamide [ACD/IUPAC Name]
N-{1-(4-Éthylphényl)-2-[(4-méthoxybenzyl)amino]-2-oxoéthyl}-N-(2-méthoxyéthyl)-2-(2-thiényl)acétamide [French] [ACD/IUPAC Name]
2-(4-ETHYLPHENYL)-2-[N-(2-METHOXYETHYL)-2-(THIOPHEN-2-YL)ACETAMIDO]-N-[(4-METHOXYPHENYL)METHYL]ACETAMIDE
2-(4-Ethyl-phenyl)-N-(4-methoxy-benzyl)-2-[(2-methoxy-ethyl)-(2-thiophen-2-yl-acetyl)-amino]-acetamide

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

ASN 05580150 [DBID]
MLS000552913 [DBID]
SMR000173171 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 696.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 375.3±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 136.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2821.22
ACD/KOC (pH 5.5): 10266.39
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2821.22
ACD/KOC (pH 7.4): 10266.38
Polar Surface Area: 96 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 406.4±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-015  (Modified Grain method)
    Subcooled liquid VP: 2.3E-012 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):  0.03799
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.894E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -14.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8329
   Biowin2 (Non-Linear Model)     :   0.8234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8121  (months      )
   Biowin4 (Primary Survey Model) :   3.4955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2541
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8332
 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):  3.07E-010 Pa (2.3E-012 mm Hg)
  Log Koa (Koawin est  ): 19.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E+003 
       Octanol/air (Koa) model:  3.87E+006 
   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 = 109.8763 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.168 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    :  3.316E+005
      Log Koc:  5.521 

 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 = 3.267 (BCF = 1847)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.861E+012  hours   (2.442E+011 days)
    Half-Life from Model Lake : 6.394E+013  hours   (2.664E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.000638        2.34         1000       
   Water     5.58            1.44e+003    1000       
   Soil      70.9            2.88e+003    1000       
   Sediment  23.5            1.3e+004     0          
     Persistence Time: 3.67e+003 hr

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