ChemSpider 2D Image | 2-Amino-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carbonitrile | C8H8N2OS

2-Amino-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carbonitrile

  • Molecular FormulaC8H8N2OS
  • Average mass180.227 Da
  • Monoisotopic mass180.035736 Da
  • ChemSpider ID644765

More details:






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

2-Amino-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4,7-dihydro-5H-thiéno[2,3-c]pyrane-3-carbonitrile [French] [ACD/IUPAC Name]
5H-Thieno[2,3-c]pyran-3-carbonitrile, 2-amino-4,7-dihydro- [ACD/Index Name]
[150986-82-6]
150986-82-6 [RN]
'150986-82-6
2-Amino-3-cyano-4,7-dihydro-5H-thieno[2,3-c]pyran
2-amino-4,5-dihydro-7H-thiopheno[2,3-c]pyran-3-carbonitrile
2-amino-4,7-dihydro-5h-thieno2,3-cpyran-3-carbonitrile
More...

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

MFCD00221038 [DBID]
BAS 02709882 [DBID]
CCRIS 4693 [DBID]
ZINC00168879 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-33474]
    • Safety:

      20/21/22 Novochemy [NC-33474]
      20/21/36/37/39 Novochemy [NC-33474]
      GHS07; GHS09 Novochemy [NC-33474]
      H304; H332; H403 Novochemy [NC-33474]
      IRRITANT Matrix Scientific 011904
      P309+P311; P211; P242 Novochemy [NC-33474]
      R22 Novochemy [NC-33474]
      Warning Novochemy [NC-33474]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 434.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.7±28.7 °C
Index of Refraction: 1.639
Molar Refractivity: 46.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.74
ACD/KOC (pH 5.5): 136.45
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.74
ACD/KOC (pH 7.4): 136.45
Polar Surface Area: 87 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 129.6±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000264 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):  2762
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20065 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 :   6.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.370E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -8.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4423
   Biowin2 (Non-Linear Model)     :   0.5828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5000  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0003
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0519
 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):  0.0352 Pa (0.000264 mm Hg)
  Log Koa (Koawin est  ): 9.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E-005 
       Octanol/air (Koa) model:  0.00155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00307 
       Mackay model           :  0.00677 
       Octanol/air (Koa) model:  0.11 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.9742 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00492 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.232 (BCF = 1.706)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.252E+007  hours   (5.215E+005 days)
    Half-Life from Model Lake : 1.365E+008  hours   (5.689E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000775        1.19         1000       
   Water     38              900          1000       
   Soil      61.9            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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