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Search term: MF = 'C_{15}H_{23}N_{3}O_{4}S'

ChemSpider 2D Image | Ethyl 2-amino-5-(dimethylcarbamoyl)-4-(4-morpholinylmethyl)-3-thiophenecarboxylate | C15H23N3O4S

Ethyl 2-amino-5-(dimethylcarbamoyl)-4-(4-morpholinylmethyl)-3-thiophenecarboxylate

  • Molecular FormulaC15H23N3O4S
  • Average mass341.426 Da
  • Monoisotopic mass341.140930 Da
  • ChemSpider ID1829720

More details:






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

2-Amino-5-(diméthylcarbamoyl)-4-(4-morpholinylméthyl)-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-amino-5-[(dimethylamino)carbonyl]-4-(4-morpholinylmethyl)-, ethyl ester [ACD/Index Name]
Ethyl 2-amino-5-(dimethylcarbamoyl)-4-(4-morpholinylmethyl)-3-thiophenecarboxylate [ACD/IUPAC Name]
ethyl 2-amino-5-[(dimethylamino)carbonyl]-4-(morpholin-4-ylmethyl)thiophene-3-carboxylate
Ethyl-2-amino-5-(dimethylcarbamoyl)-4-(4-morpholinylmethyl)-3-thiophencarboxylat [German] [ACD/IUPAC Name]
556016-13-8 [RN]
ETHYL 2-AMINO-5-(DIMETHYLCARBAMOYL)-4-(MORPHOLIN-4-YLMETHYL)THIOPHENE-3-CARBOXYLATE
ethyl 2-amino-5-(dimethylcarbamoyl)-4-[(morpholin-4-yl)methyl]thiophene-3-carboxylate
ethyl 2-amino-5-(N,N-dimethylcarbamoyl)-4-(morpholin-4-ylmethyl)thiophene-3-ca rboxylate
MFCD04610165 [MDL number]

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

MLS000565126 [DBID]
SMR000152357 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 554.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.3±30.1 °C
Index of Refraction: 1.587
Molar Refractivity: 90.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.21
ACD/KOC (pH 5.5): 51.05
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.19
ACD/KOC (pH 7.4): 96.68
Polar Surface Area: 113 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 268.3±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) =  -0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-009  (Modified Grain method)
    Subcooled liquid VP: 8.2E-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):  1290
       log Kow used: -0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.657E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.68  (KowWin est)
  Log Kaw used:  -17.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1830
   Biowin2 (Non-Linear Model)     :   0.0674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1322  (months      )
   Biowin4 (Primary Survey Model) :   3.3834  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0004
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8700
 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):  1.09E-005 Pa (8.2E-008 mm Hg)
  Log Koa (Koawin est  ): 16.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.274 
       Octanol/air (Koa) model:  1.91E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.908 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 254.6220 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.85
      Log Koc:  1.275 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.68 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.647E+016  hours   (6.861E+014 days)
    Half-Life from Model Lake : 1.796E+017  hours   (7.485E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.19e-011       1.01         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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