ChemSpider 2D Image | ST074946 | C16H16N4O

ST074946

  • Molecular FormulaC16H16N4O
  • Average mass280.324 Da
  • Monoisotopic mass280.132416 Da
  • ChemSpider ID645901

More details:

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

3-Amino-6,6-dimethyl-2-phenyl-2,8-dihydro-6H-pyrano[3,4-c]pyridazin-4-carbonitril [German] [ACD/IUPAC Name]
3-Amino-6,6-dimethyl-2-phenyl-2,8-dihydro-6H-pyrano[3,4-c]pyridazine-4-carbonitrile [ACD/IUPAC Name]
3-Amino-6,6-diméthyl-2-phényl-2,8-dihydro-6H-pyrano[3,4-c]pyridazine-4-carbonitrile [French] [ACD/IUPAC Name]
6H-Pyrano[3,4-c]pyridazine-4-carbonitrile, 3-amino-2,8-dihydro-6,6-dimethyl-2-phenyl- [ACD/Index Name]
ST074946
185447-73-8 [RN]
3-amino-6,6-dimethyl-2-phenyl-2,6-dihydro-8H-pyrano[3,4-c]pyridazine-4-carbonitrile
3-amino-6,6-dimethyl-2-phenyl-8H-pyrano[4,5-e]pyridazine-4-carbonitrile

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

BAS 00288764 [DBID]
ZINC00173901 [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: 466.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 235.8±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 81.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.46
ACD/KOC (pH 5.5): 452.87
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.53
ACD/KOC (pH 7.4): 466.12
Polar Surface Area: 75 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 223.8±7.0 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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-008  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  454.1
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.437E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -7.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6717
   Biowin2 (Non-Linear Model)     :   0.8067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3230  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1200
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1898
 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):  0.000171 Pa (1.28E-006 mm Hg)
  Log Koa (Koawin est  ): 9.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0176 
       Octanol/air (Koa) model:  0.000733 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.388 
       Mackay model           :  0.584 
       Octanol/air (Koa) model:  0.0554 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.7923 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.221 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.040500 E-17 cm3/molecule-sec
      Half-Life =    28.296 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.486 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  865.1
      Log Koc:  2.937 

 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 = 0.455 (BCF = 2.85)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.785E+006  hours   (1.577E+005 days)
    Half-Life from Model Lake : 4.129E+007  hours   (1.72E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.00538         4.41         1000       
   Water     33              900          1000       
   Soil      66.9            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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