ChemSpider 2D Image | (2R,3R)-6'-Amino-2-methyl-3'-propyl-4,5-dihydro-2'H-spiro[furan-3,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile | C14H18N4O2

(2R,3R)-6'-Amino-2-methyl-3'-propyl-4,5-dihydro-2'H-spiro[furan-3,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile

  • Molecular FormulaC14H18N4O2
  • Average mass274.318 Da
  • Monoisotopic mass274.142975 Da
  • ChemSpider ID819309

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3R)-6'-Amino-2-methyl-3'-propyl-4,5-dihydro-2'H-spiro[furan-3,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile [ACD/IUPAC Name]
Spiro[furan-3(2H),4'(2'H)-pyrano[2,3-c]pyrazole]-5'-carbonitrile, 6'-amino-4,5-dihydro-2-methyl-3'-propyl-, (2R,3R)- [ACD/Index Name]

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

ZINC00538043 [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: 556.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.5±30.1 °C
Index of Refraction: 1.605
Molar Refractivity: 71.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.01
ACD/KOC (pH 5.5): 286.49
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.02
ACD/KOC (pH 7.4): 286.58
Polar Surface Area: 97 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 65.5±5.0 dyne/cm
Molar Volume: 208.4±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-009  (Modified Grain method)
    Subcooled liquid VP: 3.05E-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):  1.599e+004
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4184e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.181E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -12.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7331
   Biowin2 (Non-Linear Model)     :   0.9269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1812  (months      )
   Biowin4 (Primary Survey Model) :   3.2754  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3117
   Biowin6 (MITI Non-Linear Model):   0.0414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1444
 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):  4.07E-005 Pa (3.05E-007 mm Hg)
  Log Koa (Koawin est  ): 12.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0738 
       Octanol/air (Koa) model:  2.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.727 
       Mackay model           :  0.855 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.5663 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.483 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.043750 E-17 cm3/molecule-sec
      Half-Life =    26.194 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.791 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108
      Log Koc:  2.034 

 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: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.109E+010  hours   (1.712E+009 days)
    Half-Life from Model Lake : 4.482E+011  hours   (1.868E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.2e-006        2.95         1000       
   Water     44.3            1.44e+003    1000       
   Soil      55.6            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.27e+003 hr

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