Found 10 results

Search term: MF = 'C_{13}H_{21}N_{7}O_{6}'
ChemSpider 2D Image | Diethyl 1-[6-(2-acetyl-1-methylhydrazino)-2-amino-4-oxo-1,4-dihydro-5-pyrimidinyl]-1,2-hydrazinedicarboxylate | C13H21N7O6

Diethyl 1-[6-(2-acetyl-1-methylhydrazino)-2-amino-4-oxo-1,4-dihydro-5-pyrimidinyl]-1,2-hydrazinedicarboxylate

  • Molecular FormulaC13H21N7O6
  • Average mass371.349 Da
  • Monoisotopic mass371.155334 Da
  • ChemSpider ID281217

More details:

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

1,2-Hydrazinedicarboxylic acid, 1-[6-(2-acetyl-1-methylhydrazinyl)-2-amino-1,4-dihydro-4-oxo-5-pyrimidinyl]-, diethyl ester [ACD/Index Name]
1-[6-(2-Acétyl-1-méthylhydrazino)-2-amino-4-oxo-1,4-dihydro-5-pyrimidinyl]-1,2-hydrazinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 1-[6-(2-acetyl-1-methylhydrazino)-2-amino-4-oxo-1,4-dihydro-5-pyrimidinyl]-1,2-hydrazinedicarboxylate [ACD/IUPAC Name]
Diethyl-1-[6-(2-acetyl-1-methylhydrazino)-2-amino-4-oxo-1,4-dihydro-5-pyrimidinyl]-1,2-hydrazindicarboxylat [German] [ACD/IUPAC Name]
1,2-HYDRAZINEDICARBOXYLICACID,1-[4-(2-ACETYL-1-METHYLHYDRAZINYL)-2-AMINO-1,6-DIHYDRO-6-OXO-5-PYRIMIDINYL]-,1,2-DIETHYL ESTER
1-[6-(2-ACETYL-1-METHYLHYDRAZINO)-2-AMINO-1,4-DIHYDRO-4-OXO-5-PYRIMIDINYL]-1,2-HYDRAZINEDICARBOXYLIC ACID, DIETHYL ESTER
68629-80-1 [RN]

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

NSC251038 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.619
Molar Refractivity: 87.4±0.5 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -1.85
ACD/LogD (pH 5.5): -1.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.12
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.13
Polar Surface Area: 168 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 57.7±7.0 dyne/cm
Molar Volume: 249.2±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) =  -3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-014  (Modified Grain method)
    Subcooled liquid VP: 7.07E-012 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):  2.985e+005
       log Kow used: -3.66 (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:
       Aliphatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.11E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.899E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.66  (KowWin est)
  Log Kaw used:  -22.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5708
   Biowin2 (Non-Linear Model)     :   0.0941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3785  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6651
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5698
 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):  9.43E-010 Pa (7.07E-012 mm Hg)
  Log Koa (Koawin est  ): 18.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E+003 
       Octanol/air (Koa) model:  1.62E+006 
   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 = 113.8838 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.127 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  3211
      Log Koc:  3.507 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.374E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.879  days   
  Kb Half-Life at pH 7:     108.788  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.66 (estimated)

 Volatilization from Water:
    Henry LC:  8.11E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.391E+021  hours   (5.797E+019 days)
    Half-Life from Model Lake : 1.518E+022  hours   (6.324E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.81e-012       2.22         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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