ChemSpider 2D Image | 2-{(Z)-[(Cyanoamino)(5-nitro-2-thienyl)methylene]amino}ethyl nitrate | C8H7N5O5S

2-{(Z)-[(Cyanoamino)(5-nitro-2-thienyl)methylene]amino}ethyl nitrate

  • Molecular FormulaC8H7N5O5S
  • Average mass285.237 Da
  • Monoisotopic mass285.016785 Da
  • ChemSpider ID8101497

More details:

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

2-{(Z)-[(Cyanamino)(5-nitro-2-thienyl)methylen]amino}ethylnitrat [German] [ACD/IUPAC Name]
2-{(Z)-[(Cyanoamino)(5-nitro-2-thienyl)methylene]amino}ethyl nitrate [ACD/IUPAC Name]
2-Thiophenecarboximidamide, N-cyano-5-nitro-N'-[2-(nitrooxy)ethyl]- [ACD/Index Name]
Nitrate de 2-{(Z)-[(cyanoamino)(5-nitro-2-thiényl)méthylène]amino}éthyle [French] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 442.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 221.5±31.5 °C
Index of Refraction: 1.691
Molar Refractivity: 65.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.91
ACD/KOC (pH 5.5): 192.54
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.91
ACD/KOC (pH 7.4): 192.54
Polar Surface Area: 177 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 82.3±7.0 dyne/cm
Molar Volume: 170.9±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-008  (Modified Grain method)
    Subcooled liquid VP: 1.54E-006 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):  50.1
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1630.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.937E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -9.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3067
   Biowin2 (Non-Linear Model)     :   0.0279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3992  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3278  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2088
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4831
 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):  0.000205 Pa (1.54E-006 mm Hg)
  Log Koa (Koawin est  ): 12.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0146 
       Octanol/air (Koa) model:  0.557 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.345 
       Mackay model           :  0.539 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2168 E-12 cm3/molecule-sec
      Half-Life =     3.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.900 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.442 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1704
      Log Koc:  3.232 

 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 = 1.180 (BCF = 15.13)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.329E+008  hours   (1.387E+007 days)
    Half-Life from Model Lake : 3.632E+009  hours   (1.513E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       4.24e-005       79.8         1000       
   Water     16.6            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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