ChemSpider 2D Image | ethyl 3-[(2Z)-azepan-2-ylideneamino]-4-carbamoyl-5-methylthiophene-2-carboxylate | C15H21N3O3S

ethyl 3-[(2Z)-azepan-2-ylideneamino]-4-carbamoyl-5-methylthiophene-2-carboxylate

  • Molecular FormulaC15H21N3O3S
  • Average mass323.410 Da
  • Monoisotopic mass323.130371 Da
  • ChemSpider ID572386

More details:

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

2-Thiophenecarboxylic acid, 4-(aminocarbonyl)-3-[[(2Z)-hexahydro-2H-azepin-2-ylidene]amino]-5-methyl-, ethyl ester
2-Thiophenecarboxylic acid, 4-(aminocarbonyl)-5-methyl-3-[(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]-, ethyl ester [ACD/Index Name]
4-Carbamoyl-5-méthyl-3-(3,4,5,6-tétrahydro-2H-azépin-7-ylamino)-2-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
ethyl 3-[(2Z)-azepan-2-ylideneamino]-4-carbamoyl-5-methylthiophene-2-carboxylate
Ethyl 4-carbamoyl-5-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-2-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-4-carbamoyl-5-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-2-thiophencarboxylat [German] [ACD/IUPAC Name]
3-(Azepan-2-ylideneamino)-4-carbamoyl-5-methyl-thiophene-2-carboxylic acid ethyl ester
352555-30-7 [RN]
AC1LCYJL
AGN-PC-0JUHTH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-262/37288015 [DBID]
MLS000039223 [DBID]
SMR000036373 [DBID]
ZINC00478659 [DBID]
ZINC00478660 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 484.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 246.6±28.7 °C
    Index of Refraction: 1.637
    Molar Refractivity: 85.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 0.55
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.99
    ACD/LogD (pH 7.4): 1.27
    ACD/BCF (pH 7.4): 2.73
    ACD/KOC (pH 7.4): 31.42
    Polar Surface Area: 122 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 51.6±7.0 dyne/cm
    Molar Volume: 237.1±7.0 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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-010  (Modified Grain method)
    Subcooled liquid VP: 3.32E-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):  3.847
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  385.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.883E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -13.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7988
   Biowin2 (Non-Linear Model)     :   0.9793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3607  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2526
   Biowin6 (MITI Non-Linear Model):   0.0592
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8632
 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):  4.43E-006 Pa (3.32E-008 mm Hg)
  Log Koa (Koawin est  ): 17.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.678 
       Octanol/air (Koa) model:  6.58E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9963 E-12 cm3/molecule-sec
      Half-Life =     0.563 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  657.8
      Log Koc:  2.818 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.335 (BCF = 216.3)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.324E+012  hours   (5.518E+010 days)
    Half-Life from Model Lake : 1.445E+013  hours   (6.02E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       2.19e-007       13.5         1000       
   Water     11              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.26            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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