ChemSpider 2D Image | 6-(4-Nitrophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine | C13H13N5O2

6-(4-Nitrophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

  • Molecular FormulaC13H13N5O2
  • Average mass271.275 Da
  • Monoisotopic mass271.106934 Da
  • ChemSpider ID2044796

More details:

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

338791-45-0 [RN]
6-(4-Nitrophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amin [German] [ACD/IUPAC Name]
6-(4-Nitrophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine [ACD/IUPAC Name]
6-(4-Nitrophényl)-5,6,7,8-tétrahydropyrido[4,3-d]pyrimidin-2-amine [French] [ACD/IUPAC Name]
Pyrido[4,3-d]pyrimidin-2-amine, 5,6,7,8-tetrahydro-6-(4-nitrophenyl)- [ACD/Index Name]
6-(4-Nitrophenyl)-5,6,7,8-tetrahydropyrido-[4,3-d]pyrimidin-2-amine
6-(4-nitrophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-ylamine
6-(4-nitrophenyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
6-(4-nitrophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
MFCD00180838 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03884088 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 585.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 308.1±32.9 °C
    Index of Refraction: 1.690
    Molar Refractivity: 73.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.74
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 22.90
    ACD/KOC (pH 5.5): 322.42
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 24.13
    ACD/KOC (pH 7.4): 339.73
    Polar Surface Area: 101 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 76.9±3.0 dyne/cm
    Molar Volume: 192.1±3.0 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) =  -0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-016  (Modified Grain method)
    Subcooled liquid VP: 2.31E-013 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):  4.58e+004
       log Kow used: -0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  746.74 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.398E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.48  (KowWin est)
  Log Kaw used:  -18.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2336
   Biowin2 (Non-Linear Model)     :   0.0120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1328  (months      )
   Biowin4 (Primary Survey Model) :   2.9900  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4003
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6806
 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):  3.08E-011 Pa (2.31E-013 mm Hg)
  Log Koa (Koawin est  ): 18.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E+004 
       Octanol/air (Koa) model:  7.98E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.9926 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.422 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5676
      Log Koc:  3.754 

 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: -0.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.88E+017  hours   (1.617E+016 days)
    Half-Life from Model Lake : 4.233E+018  hours   (1.764E+017 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       1.94e-007       4.84         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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