ChemSpider 2D Image | Tetrahydro-3-furanylmethyl (5-{(E)-[amino(nitroamino)methylene]amino}-2-methylphenyl)carbamate | C14H19N5O5

Tetrahydro-3-furanylmethyl (5-{(E)-[amino(nitroamino)methylene]amino}-2-methylphenyl)carbamate

  • Molecular FormulaC14H19N5O5
  • Average mass337.331 Da
  • Monoisotopic mass337.138611 Da
  • ChemSpider ID2536017

More details:

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

(5-{(E)-[Amino(nitroamino)méthylène]amino}-2-méthylphényl)carbamate de tétrahydro-3-furanylméthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[5-[[(1E)-amino(nitroamino)methylene]amino]-2-methylphenyl]-, (tetrahydro-3-furanyl)methyl ester [ACD/Index Name]
Tetrahydro-3-furanylmethyl (5-{(E)-[amino(nitroamino)methylene]amino}-2-methylphenyl)carbamate [ACD/IUPAC Name]
Tetrahydro-3-furanylmethyl-(5-{(E)-[amino(nitroamino)methylen]amino}-2-methylphenyl)carbamat [German] [ACD/IUPAC Name]
(E)-(tetrahydrofuran-3-yl)methyl (2-methyl-5-(2-nitroguanidino)phenyl)carbamate

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: 1.645
Molar Refractivity: 82.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.78
ACD/KOC (pH 5.5): 106.50
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.14
ACD/KOC (pH 7.4): 69.97
Polar Surface Area: 144 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 61.1±7.0 dyne/cm
Molar Volume: 226.6±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) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-009  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  4023
       log Kow used: -0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8588e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.979E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -18.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3738
   Biowin2 (Non-Linear Model)     :   0.0260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3235  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4764  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1463
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3738
 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):  2.36E-005 Pa (1.77E-007 mm Hg)
  Log Koa (Koawin est  ): 18.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.127 
       Octanol/air (Koa) model:  3.24E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.821 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.6866 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.652 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  572.3
      Log Koc:  2.758 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.878E-004  L/mol-sec
  Kb Half-Life at pH 8:     116.948  years  
  Kb Half-Life at pH 7:    1169.478  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.363E+016  hours   (2.651E+015 days)
    Half-Life from Model Lake : 6.941E+017  hours   (2.892E+016 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       1.78e-012       3.3          1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 981 hr

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