ChemSpider 2D Image | 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carbonitrile | C8H8N2S

2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carbonitrile

  • Molecular FormulaC8H8N2S
  • Average mass164.227 Da
  • Monoisotopic mass164.040817 Da
  • ChemSpider ID226542

More details:






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

2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carbonitrile
2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carbonitrile [French] [ACD/IUPAC Name]
4H-Cyclopenta[b]thiophene-3-carbonitrile, 2-amino-5,6-dihydro- [ACD/Index Name]
70291-62-2 [RN]
[70291-62-2] [RN]
2-Amino-3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophene
2-Amino-3-cyanocyclopentano(b)thiophene
2-amino-4,5,6-trihydrocyclopenta[1,2-b]thiophene-3-carbonitrile
More...

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

CCRIS 4693 [DBID]
Maybridge1_003206 [DBID]
MFCD00121495 [DBID]
NSC86940 [DBID]
ZERO/000243 [DBID]
ZINC03885433 [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: 379.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 183.6±27.9 °C
Index of Refraction: 1.649
Molar Refractivity: 44.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.23
ACD/KOC (pH 5.5): 389.81
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.23
ACD/KOC (pH 7.4): 389.81
Polar Surface Area: 78 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 67.2±5.0 dyne/cm
Molar Volume: 123.3±5.0 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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000147  (Modified Grain method)
    Subcooled liquid VP: 0.000947 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):  1.471e+005
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4003e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.97E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.159E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -4.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1302
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7783  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3877
   Biowin6 (MITI Non-Linear Model):   0.1742
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6533
 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):  0.126 Pa (0.000947 mm Hg)
  Log Koa (Koawin est  ): 4.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-005 
       Octanol/air (Koa) model:  1.74E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000857 
       Mackay model           :  0.0019 
       Octanol/air (Koa) model:  1.39E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.5508 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.006 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.402500 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.715 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  270.1
      Log Koc:  2.432 

 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: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  9.97E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      753.9  hours   (31.41 days)
    Half-Life from Model Lake :       8332  hours   (347.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.197           1.31         1000       
   Water     47.2            360          1000       
   Soil      52.5            720          1000       
   Sediment  0.0886          3.24e+003    0          
     Persistence Time: 339 hr




                    

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