ChemSpider 2D Image | 2-amino-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carbonitrile | C10H12N2S

2-amino-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carbonitrile

  • Molecular FormulaC10H12N2S
  • Average mass192.281 Da
  • Monoisotopic mass192.072113 Da
  • ChemSpider ID526751

More details:






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

23917-22-8 [RN]
2-amino-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carbonitrile
2-AMINO-5,6,7,8-TETRAHYDRO-4H-CYCLOHEPTA(B)THIOPHENE-3-CARBONITRILE
2-Amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-5,6,7,8-tétrahydro-4H-cyclohepta[b]thiophène-3-carbonitrile [French] [ACD/IUPAC Name]
4H-Cyclohepta[b]thiophene-3-carbonitrile, 2-amino-5,6,7,8-tetrahydro- [ACD/Index Name]
[23917-22-8] [RN]
2-Amino-3-cyano-4,5-pentamethylene thiophene
2-amino-4,5,6,7,8-pentahydrocyclohepta[1,2-b]thiophene-3-carbonitrile
More...

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

MFCD00121496 [DBID]
BAS 00386660 [DBID]
EU-0066562 [DBID]
Maybridge1_003250 [DBID]
ZINC03865160 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 406.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 199.6±28.7 °C
Index of Refraction: 1.610
Molar Refractivity: 54.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.90
ACD/KOC (pH 5.5): 627.92
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.90
ACD/KOC (pH 7.4): 627.92
Polar Surface Area: 78 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 156.2±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000209 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):  1.56e+004
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6331e+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 :   1.76E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.536E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -4.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1168
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7163  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5484  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3437
   Biowin6 (MITI Non-Linear Model):   0.1309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4133
 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):  0.0279 Pa (0.000209 mm Hg)
  Log Koa (Koawin est  ): 5.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  9.4E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00387 
       Mackay model           :  0.00854 
       Octanol/air (Koa) model:  7.52E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.7128 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.974 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): 0.00621 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  918.8
      Log Koc:  2.963 

 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 = 0.409 (BCF = 2.564)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      462.7  hours   (19.28 days)
    Half-Life from Model Lake :       5164  hours   (215.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.105           1.28         1000       
   Water     43              900          1000       
   Soil      56.7            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 640 hr




                    

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