ChemSpider 2D Image | 1,3-Bis(2,2,2-trinitroethyl)urea | C5H6N8O13

1,3-Bis(2,2,2-trinitroethyl)urea

  • Molecular FormulaC5H6N8O13
  • Average mass386.147 Da
  • Monoisotopic mass386.005432 Da
  • ChemSpider ID2033606

More details:






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

1,3-Bis(2,2,2-trinitroethyl)harnstoff [German] [ACD/IUPAC Name]
1,3-Bis(2,2,2-trinitroethyl)urea [ACD/IUPAC Name]
1,3-Bis(2,2,2-trinitroéthyl)urée [French] [ACD/IUPAC Name]
Urea, N,N'-bis(2,2,2-trinitroethyl)- [ACD/Index Name]
918-99-0 [RN]
AC1MBL9Z
AGN-PC-0KKIRI
AKOS004907380
BTNEU
Ex039
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.9±0.1 g/cm3
    Boiling Point: 536.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.4±30.1 °C
    Index of Refraction: 1.591
    Molar Refractivity: 68.5±0.3 cm3
    #H bond acceptors: 21
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 2
    ACD/LogP: 10.85
    ACD/LogD (pH 5.5): 6.34
    ACD/BCF (pH 5.5): 39083.19
    ACD/KOC (pH 5.5): 67373.98
    ACD/LogD (pH 7.4): 6.34
    ACD/BCF (pH 7.4): 38172.82
    ACD/KOC (pH 7.4): 65804.62
    Polar Surface Area: 316 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 95.6±3.0 dyne/cm
    Molar Volume: 202.6±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) =  -3.67
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  458.30  (Adapted Stein & Brown method)
        Melting Pt (deg C):  193.12  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.25E-009  (Modified Grain method)
        Subcooled liquid VP: 3.06E-007 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):  1.014e+005
           log Kow used: -3.67 (estimated)
           no-melting pt equation used
         Water Sol (Exper. database match) =  800 mg/L (20 deg C)
            Exper. Ref:  BEILSTEIN
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
        Wat Sol (Exper. database match) =  800.00
           Exper. Ref:  BEILSTEIN
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
           Ureas(substituted)
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.08E-028  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.631E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -3.67  (KowWin est)
      Log Kaw used:  -26.355  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  22.685
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1959
       Biowin2 (Non-Linear Model)     :   0.0027
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9216  (months      )
       Biowin4 (Primary Survey Model) :   2.9837  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2026
       Biowin6 (MITI Non-Linear Model):   0.0009
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2196
     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):  4.08E-005 Pa (3.06E-007 mm Hg)
      Log Koa (Koawin est  ): 22.685
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0735 
           Octanol/air (Koa) model:  1.19E+010 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.726 
           Mackay model           :  0.855 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   1.8522 E-12 cm3/molecule-sec
          Half-Life =     5.775 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    69.296 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.791 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.774E+004
          Log Koc:  4.443 
    
     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: -3.67 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.08E-028 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.065E+025  hours   (4.439E+023 days)
        Half-Life from Model Lake : 1.162E+026  hours   (4.842E+024 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       5.95e-021       139          1000       
       Water     49.5            1.44e+003    1000       
       Soil      50.4            2.88e+003    1000       
       Sediment  0.0962          1.3e+004     0          
         Persistence Time: 1.17e+003 hr
    
    
    
    
                        

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