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Search term: IPZCDWLMVIKJAK-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 2,6-Diamino-4-cyclohex-3-enyl-4H-thiopyran-3,5-dicarbonitrile | C13H14N4S

2,6-Diamino-4-cyclohex-3-enyl-4H-thiopyran-3,5-dicarbonitrile

  • Molecular FormulaC13H14N4S
  • Average mass258.342 Da
  • Monoisotopic mass258.093903 Da
  • ChemSpider ID2125022

More details:






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

2,6-Diamino-4-(3-cyclohexen-1-yl)-4H-thiopyran-3,5-dicarbonitril [German] [ACD/IUPAC Name]
2,6-Diamino-4-(3-cyclohexen-1-yl)-4H-thiopyran-3,5-dicarbonitrile [ACD/IUPAC Name]
2,6-Diamino-4-(3-cyclohexén-1-yl)-4H-thiopyrane-3,5-dicarbonitrile [French] [ACD/IUPAC Name]
2,6-diamino-4-(cyclohex-3-en-1-yl)-4H-thiopyran-3,5-dicarbonitrile
2,6-Diamino-4-cyclohex-3-enyl-4H-thiopyran-3,5-dicarbonitrile
4H-Thiopyran-3,5-dicarbonitrile, 2,6-diamino-4-(3-cyclohexen-1-yl)- [ACD/Index Name]
2,6-diamino-4-cyclohex-3-en-1-yl-4H-thiopyran-3,5-dicarbonitrile
332175-08-3 [RN]

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

BAS 01279644 [DBID]
BIM-0022122.P001 [DBID]
CBMicro_022361 [DBID]
MLS000106974 [DBID]
SMR000111349 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 581.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.3±30.1 °C
Index of Refraction: 1.660
Molar Refractivity: 72.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.81
ACD/KOC (pH 5.5): 251.05
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.83
ACD/KOC (pH 7.4): 251.34
Polar Surface Area: 125 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 70.7±5.0 dyne/cm
Molar Volume: 195.3±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) =  -0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-009  (Modified Grain method)
    Subcooled liquid VP: 4.71E-007 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):  1.289e+005
       log Kow used: -0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   5.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.342E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (KowWin est)
  Log Kaw used:  -7.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5462
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5124  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4312  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2499
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7625
 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):  6.28E-005 Pa (4.71E-007 mm Hg)
  Log Koa (Koawin est  ): 7.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0478 
       Octanol/air (Koa) model:  9.95E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.633 
       Mackay model           :  0.793 
       Octanol/air (Koa) model:  0.000796 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.9270 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.980 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.113750 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.367 Hrs
   Fraction sorbed to airborne particulates (phi): 0.713 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.865E+004
      Log Koc:  4.271 

 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: -0.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.749E+006  hours   (7.288E+004 days)
    Half-Life from Model Lake : 1.908E+007  hours   (7.951E+005 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       0.018           0.806        1000       
   Water     47.9            900          1000       
   Soil      52              1.8e+003     1000       
   Sediment  0.0927          8.1e+003     0          
     Persistence Time: 830 hr




                    

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