ChemSpider 2D Image | NSC727447 | C10H14N2OS

NSC727447

  • Molecular FormulaC10H14N2OS
  • Average mass210.296 Da
  • Monoisotopic mass210.082687 Da
  • ChemSpider ID2269661

More details:

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

2-Amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide [ACD/IUPAC Name]
2-Amino-5,6,7,8-tétrahydro-4H-cyclohepta[b]thiophène-3-carboxamide [French] [ACD/IUPAC Name]
2-Amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid amide
40106-12-5 [RN]
4H-Cyclohepta[b]thiophene-3-carboxamide, 2-amino-5,6,7,8-tetrahydro- [ACD/Index Name]
NSC727447
[40106-12-5] [RN]
2-amino-4,5,6,7,8-pentahydrocyclohepta[1,2-b]thiophene-3-carboxamide
2-AMINO-4H,5H,6H,7H,8H-CYCLOHEPTA[B]THIOPHENE-3-CARBOXAMIDE
More...

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

MFCD00622214 [DBID]
AK-968/37166345 [DBID]
BIM-0022670.P001 [DBID]
CBMicro_022548 [DBID]
MLS000056922 [DBID]
SMR000066289 [DBID]
ZINC03684478 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 347.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.2±3.0 kJ/mol
    Flash Point: 163.9±27.9 °C
    Index of Refraction: 1.639
    Molar Refractivity: 59.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 18.65
    ACD/KOC (pH 5.5): 282.63
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 18.65
    ACD/KOC (pH 7.4): 282.64
    Polar Surface Area: 97 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 59.6±3.0 dyne/cm
    Molar Volume: 164.5±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-007  (Modified Grain method)
    Subcooled liquid VP: 4.31E-006 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):  626.9
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8504.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.826E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -10.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7332
   Biowin2 (Non-Linear Model)     :   0.8766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3956  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5043  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0032
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6132
 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):  0.000575 Pa (4.31E-006 mm Hg)
  Log Koa (Koawin est  ): 12.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00522 
       Octanol/air (Koa) model:  1.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.159 
       Mackay model           :  0.295 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.5368 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.227 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.5
      Log Koc:  2.208 

 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 = 0.915 (BCF = 8.214)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.59E+009  hours   (6.625E+007 days)
    Half-Life from Model Lake : 1.735E+010  hours   (7.227E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       6.16e-006       1.23         1000       
   Water     21.3            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.093           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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