ChemSpider 2D Image | U-89843A | C16H23N5

U-89843A

  • Molecular FormulaC16H23N5
  • Average mass285.387 Da
  • Monoisotopic mass285.195343 Da
  • ChemSpider ID136273

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

1-[6,7-dimethyl-2-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine
157013-32-6 [RN]
6,7-Dimethyl-2,4-di(1-pyrrolidinyl)-7H-pyrrolo[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
6,7-Dimethyl-2,4-di(1-pyrrolidinyl)-7H-pyrrolo[2,3-d]pyrimidine [ACD/IUPAC Name]
6,7-Diméthyl-2,4-di(1-pyrrolidinyl)-7H-pyrrolo[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
6,7-Dimethyl-2,4-di(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
6,7-Dimethyl-2,4-di-1-pyrrolidinyl-7H-pyrrolo(2,3-d)pyrimidine
6,7-DIMETHYL-2,4-DI-1-PYRROLIDINYL-7H-PYRROLO[2,3-D]PYRIMIDINE
7H-Pyrrolo[2,3-d]pyrimidine, 6,7-dimethyl-2,4-di-1-pyrrolidinyl- [ACD/Index Name]
U-89843A [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 7716 [DBID]
U-89843 [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: 505.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 259.8±32.9 °C
    Index of Refraction: 1.701
    Molar Refractivity: 83.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.79
    ACD/LogD (pH 5.5): 0.47
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.01
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 15.46
    ACD/KOC (pH 7.4): 178.61
    Polar Surface Area: 37 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 51.7±7.0 dyne/cm
    Molar Volume: 216.2±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.16E-008  (Modified Grain method)
    Subcooled liquid VP: 3.19E-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):  0.7159
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  132.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.805E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -6.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2558
   Biowin2 (Non-Linear Model)     :   0.0073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9840  (months      )
   Biowin4 (Primary Survey Model) :   2.7915  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0987
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8205
 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):  0.000425 Pa (3.19E-006 mm Hg)
  Log Koa (Koawin est  ): 11.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00705 
       Octanol/air (Koa) model:  0.113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.203 
       Mackay model           :  0.361 
       Octanol/air (Koa) model:  0.9 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.2405 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.026E+004
      Log Koc:  4.605 

 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 = 3.194 (BCF = 1564)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.616E+005  hours   (6734 days)
    Half-Life from Model Lake : 1.763E+006  hours   (7.347E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.0132          1.11         1000       
   Water     7.4             1.44e+003    1000       
   Soil      66.8            2.88e+003    1000       
   Sediment  25.7            1.3e+004     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


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