ChemSpider 2D Image | Tetrahydro-2-furanylmethyl 2-amino-7-methyl-5-(3-nitrophenyl)-4-oxo-1,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-6-carboxylate | C20H21N5O6

Tetrahydro-2-furanylmethyl 2-amino-7-methyl-5-(3-nitrophenyl)-4-oxo-1,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-6-carboxylate

  • Molecular FormulaC20H21N5O6
  • Average mass427.411 Da
  • Monoisotopic mass427.149170 Da
  • ChemSpider ID4358327

More details:






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

2-Amino-7-méthyl-5-(3-nitrophényl)-4-oxo-1,4,5,8-tétrahydropyrido[2,3-d]pyrimidine-6-carboxylate de tétrahydro-2-furanylméthyle [French] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidine-6-carboxylic acid, 2-amino-1,4,5,8-tetrahydro-7-methyl-5-(3-nitrophenyl)-4-oxo-, (tetrahydro-2-furanyl)methyl ester [ACD/Index Name]
Tetrahydro-2-furanylmethyl 2-amino-7-methyl-5-(3-nitrophenyl)-4-oxo-1,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-6-carboxylate [ACD/IUPAC Name]
Tetrahydro-2-furanylmethyl-2-amino-7-methyl-5-(3-nitrophenyl)-4-oxo-1,4,5,8-tetrahydropyrido[2,3-d]pyrimidin-6-carboxylat [German] [ACD/IUPAC Name]
(tetrahydrofuran-2-yl)methyl 2-imino-7-methyl-5-(3-nitrophenyl)-4-oxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate
157558-73-1 [RN]
AC1NPWR7
CFROSEDAMXYLOG-UHFFFAOYSA-N
MCULE-3671421565
MolPort-002-848-074
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-405/42300121 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 663.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.6±3.0 kJ/mol
Flash Point: 355.2±34.3 °C
Index of Refraction: 1.735
Molar Refractivity: 105.6±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.13
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.12
ACD/KOC (pH 5.5): 74.53
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.74
ACD/KOC (pH 7.4): 89.40
Polar Surface Area: 161 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 70.1±7.0 dyne/cm
Molar Volume: 263.2±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) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-016  (Modified Grain method)
    Subcooled liquid VP: 2.72E-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):  227
       log Kow used: 0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.376E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -21.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2743
   Biowin2 (Non-Linear Model)     :   0.0380
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1662  (months      )
   Biowin4 (Primary Survey Model) :   3.3167  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2240
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1233
 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):  3.63E-011 Pa (2.72E-013 mm Hg)
  Log Koa (Koawin est  ): 21.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E+004 
       Octanol/air (Koa) model:  1.9E+009 
   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 = 207.6994 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   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    :  2.424E+004
      Log Koc:  4.384 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.257E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.159  years  
  Kb Half-Life at pH 7:      51.593  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.179E+019  hours   (3.408E+018 days)
    Half-Life from Model Lake : 8.922E+020  hours   (3.718E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.23e-009       0.743        1000       
   Water     46.3            1.44e+003    1000       
   Soil      53.6            2.88e+003    1000       
   Sediment  0.0942          1.3e+004     0          
     Persistence Time: 1.23e+003 hr




                    

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