ChemSpider 2D Image | 2,2'-[(6-Methyl-5-nitro-2,4-pyrimidinediyl)diimino]diethanol | C9H15N5O4

2,2'-[(6-Methyl-5-nitro-2,4-pyrimidinediyl)diimino]diethanol

  • Molecular FormulaC9H15N5O4
  • Average mass257.246 Da
  • Monoisotopic mass257.112396 Da
  • ChemSpider ID3603873

More details:

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

2,2'-[(6-Methyl-5-nitro-2,4-pyrimidindiyl)diimino]diethanol [German] [ACD/IUPAC Name]
2,2'-[(6-Methyl-5-nitro-2,4-pyrimidinediyl)diimino]diethanol [ACD/IUPAC Name]
2,2'-[(6-Méthyl-5-nitro-2,4-pyrimidinediyl)diimino]diéthanol [French] [ACD/IUPAC Name]
31697-43-5 [RN]
Ethanol, 2,2'-[(6-methyl-5-nitro-2,4-pyrimidinediyl)diimino]bis- [ACD/Index Name]
2-({2-[(2-hydroxyethyl)amino]-6-methyl-5-nitropyrimidin-4-yl}amino)ethan-1-ol
2-({2-[(2-HYDROXYETHYL)AMINO]-6-METHYL-5-NITROPYRIMIDIN-4-YL}AMINO)ETHANOL

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

CBDivE_005535 [DBID]
ZINC03995747 [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: 562.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 293.9±32.9 °C
Index of Refraction: 1.690
Molar Refractivity: 65.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.76
ACD/LogD (pH 5.5): 0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.98
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.57
Polar Surface Area: 136 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 85.3±3.0 dyne/cm
Molar Volume: 170.9±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) =  -0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.84E-011  (Modified Grain method)
    Subcooled liquid VP: 4.16E-009 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):  6.245e+004
       log Kow used: -0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0068e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.791E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.54  (KowWin est)
  Log Kaw used:  -13.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2247
   Biowin2 (Non-Linear Model)     :   0.0155
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4363  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3418  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0053
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0641
 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):  5.55E-007 Pa (4.16E-009 mm Hg)
  Log Koa (Koawin est  ): 12.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.41 
       Octanol/air (Koa) model:  1.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.7434 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.952 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.708E+011  hours   (2.795E+010 days)
    Half-Life from Model Lake : 7.317E+012  hours   (3.049E+011 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       5.21e-006       3.9          1000       
   Water     46.3            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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