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ChemSpider 2D Image | 2-[(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenyl acetate | C18H18N2O4S

2-[(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenyl acetate

  • Molecular FormulaC18H18N2O4S
  • Average mass358.411 Da
  • Monoisotopic mass358.098724 Da
  • ChemSpider ID2261232

More details:






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

2-[(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenyl acetate [ACD/IUPAC Name]
2-[(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-[(3-carbamoyl-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)carbamoyl]phényle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxamide, 2-[[2-(acetyloxy)benzoyl]amino]-4,5,6,7-tetrahydro- [ACD/Index Name]
2-((3-carbamoyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)carbamoyl)phenyl acetate
2-({[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)phenyl acetate
2-[N-(3-carbamoyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)carbamoyl]phenyl acetate
353788-42-8 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)

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

ZINC04857074 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 450.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 226.3±28.7 °C
Index of Refraction: 1.659
Molar Refractivity: 96.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 131.81
ACD/KOC (pH 5.5): 1145.69
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 131.81
ACD/KOC (pH 7.4): 1145.68
Polar Surface Area: 127 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 260.9±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-013  (Modified Grain method)
    Subcooled liquid VP: 8.4E-011 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):  21.25
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.260E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -12.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2807
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2892  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8334  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2042
   Biowin6 (MITI Non-Linear Model):   0.0532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0727
 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):  1.12E-008 Pa (8.4E-011 mm Hg)
  Log Koa (Koawin est  ): 15.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  268 
       Octanol/air (Koa) model:  824 
   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 = 176.4752 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.727 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    :  317.5
      Log Koc:  2.502 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.476 (BCF = 29.95)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.253E+011  hours   (9.387E+009 days)
    Half-Life from Model Lake : 2.458E+012  hours   (1.024E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.000711        1.45         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.215           8.1e+003     0          
     Persistence Time: 1.73e+003 hr




                    

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