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Search term: JYPUZBCTJJJTNJ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2,4-DIMETHYL-6H,7H,8H,9H-PYRIMIDO[1,2-A]INDOLE-10-CARBONITRILE | C14H15N3

2,4-DIMETHYL-6H,7H,8H,9H-PYRIMIDO[1,2-A]INDOLE-10-CARBONITRILE

  • Molecular FormulaC14H15N3
  • Average mass225.289 Da
  • Monoisotopic mass225.126602 Da
  • ChemSpider ID662407

More details:

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

2,4-Dimethyl-6,7,8,9-tetrahydropyrimido[1,2-a]indol-10-carbonitril [German] [ACD/IUPAC Name]
2,4-Dimethyl-6,7,8,9-tetrahydropyrimido[1,2-a]indole-10-carbonitrile [ACD/IUPAC Name]
2,4-Diméthyl-6,7,8,9-tétrahydropyrimido[1,2-a]indole-10-carbonitrile [French] [ACD/IUPAC Name]
2,4-DIMETHYL-6H,7H,8H,9H-PYRIMIDO[1,2-A]INDOLE-10-CARBONITRILE
Pyrimido[1,2-a]indole-10-carbonitrile, 6,7,8,9-tetrahydro-2,4-dimethyl- [ACD/Index Name]
2,4-dimethyl-10-cyano-6,7,8,9-tetrahydropyrimido[1,2-a]indole
2,4-dimethyl-5,6,7,8,9-pentahydropyrimidino[1,2-a]indole-10-carbonitrile
2,4-Dimethyl-6,7,8,9-tetrahydro-pyrimido[1,2-a]indole-10-carbonitrile
52773-58-7 [RN]
AC1LFP0D
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3434/0145735 [DBID]
AE-848/32740008 [DBID]
MLS000061996 [DBID]
SMR000070857 [DBID]
ZINC00215672 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.665
    Molar Refractivity: 68.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 41 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 46.0±7.0 dyne/cm
    Molar Volume: 183.0±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-006  (Modified Grain method)
    Subcooled liquid VP: 4.58E-005 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):  4.904
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.769 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.862E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -7.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1660
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3195  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1834  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1327
   Biowin6 (MITI Non-Linear Model):   0.0581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4865
 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):  0.00611 Pa (4.58E-005 mm Hg)
  Log Koa (Koawin est  ): 12.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000491 
       Octanol/air (Koa) model:  0.344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0174 
       Mackay model           :  0.0378 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.3957 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2026
      Log Koc:  3.307 

 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 = 2.504 (BCF = 318.8)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.487E+006  hours   (1.453E+005 days)
    Half-Life from Model Lake : 3.804E+007  hours   (1.585E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.00177         1.25         1000       
   Water     10.9            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  3.74            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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