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ChemSpider 2D Image | N-(3-Carbamoyl-2-thienyl)nicotinamide | C11H9N3O2S

N-(3-Carbamoyl-2-thienyl)nicotinamide

  • Molecular FormulaC11H9N3O2S
  • Average mass247.273 Da
  • Monoisotopic mass247.041550 Da
  • ChemSpider ID2243018

More details:

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

3-Pyridinecarboxamide, N-[3-(aminocarbonyl)-2-thienyl]- [ACD/Index Name]
N-(3-Carbamoyl-2-thienyl)nicotinamid [German] [ACD/IUPAC Name]
N-(3-Carbamoyl-2-thienyl)nicotinamide [ACD/IUPAC Name]
N-(3-Carbamoyl-2-thiényl)nicotinamide [French] [ACD/IUPAC Name]
895945-32-1 [RN]
MFCD07358134
N-(3-Carbamoyl-thiophen-2-yl)-nicotinamide
N-(3-carbamoylthiophen-2-yl)pyridine-3-carboxamide
N-[3-(aminocarbonyl)-2-thienyl]-3-Pyridinecarboxamide
N-[3-(aminocarbonyl)-2-thienyl]nicotinamide

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

SDCCGMLS-0065348.P001 [DBID]
ZINC04749947 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 382.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.1±3.0 kJ/mol
Flash Point: 185.2±25.1 °C
Index of Refraction: 1.709
Molar Refractivity: 66.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 2.66
ACD/KOC (pH 5.5): 69.98
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.67
ACD/KOC (pH 7.4): 70.22
Polar Surface Area: 113 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 74.5±3.0 dyne/cm
Molar Volume: 169.7±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) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-010  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  1032
       log Kow used: 0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0409e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.102E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -13.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8956
   Biowin2 (Non-Linear Model)     :   0.9624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3301  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8831  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2456
   Biowin6 (MITI Non-Linear Model):   0.0704
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2312
 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):  3.44E-006 Pa (2.58E-008 mm Hg)
  Log Koa (Koawin est  ): 13.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  12.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8819 E-12 cm3/molecule-sec
      Half-Life =     1.554 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.651 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.62
      Log Koc:  1.797 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.627E+012  hours   (6.778E+010 days)
    Half-Life from Model Lake : 1.774E+013  hours   (7.394E+011 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       3.87e-007       37.3         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 983 hr

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