ChemSpider 2D Image | Isopropyl (4-{(E)-[amino(nitroamino)methylene]amino}phenyl)carbamate | C11H15N5O4

Isopropyl (4-{(E)-[amino(nitroamino)methylene]amino}phenyl)carbamate

  • Molecular FormulaC11H15N5O4
  • Average mass281.268 Da
  • Monoisotopic mass281.112396 Da
  • ChemSpider ID2887233

More details:

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

(4-{(E)-[Amino(nitroamino)méthylène]amino}phényl)carbamate d'isopropyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[4-[[(1E)-amino(nitroamino)methylene]amino]phenyl]-, 1-methylethyl ester [ACD/Index Name]
Isopropyl (4-{(E)-[amino(nitroamino)methylene]amino}phenyl)carbamate [ACD/IUPAC Name]
Isopropyl-(4-{(E)-[amino(nitroamino)methylen]amino}phenyl)carbamat [German] [ACD/IUPAC Name]
ISOPROPYL N-{4-[(E)-N``-NITROCARBAMIMIDAMIDO]PHENYL}CARBAMATE
PROPAN-2-YL N-{4-[(E)-N``-NITROCARBAMIMIDAMIDO]PHENYL}CARBAMATE

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.611
Molar Refractivity: 69.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.65
ACD/KOC (pH 5.5): 120.17
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.04
ACD/KOC (pH 7.4): 107.17
Polar Surface Area: 135 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 56.0±7.0 dyne/cm
Molar Volume: 199.6±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) =  -0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-007  (Modified Grain method)
    Subcooled liquid VP: 5.57E-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):  1.177e+004
       log Kow used: -0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7084e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.540E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.21  (KowWin est)
  Log Kaw used:  -15.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6932
   Biowin2 (Non-Linear Model)     :   0.5060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5309  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6356  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1851
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1294
 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):  0.000743 Pa (5.57E-006 mm Hg)
  Log Koa (Koawin est  ): 14.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00404 
       Octanol/air (Koa) model:  209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.127 
       Mackay model           :  0.244 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.4416 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.657 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  831.7
      Log Koc:  2.920 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.177E-005  L/mol-sec
  Kb Half-Life at pH 8:     525.765  years  
  Kb Half-Life at pH 7:    5257.654  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.548E+013  hours   (2.311E+012 days)
    Half-Life from Model Lake : 6.052E+014  hours   (2.522E+013 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       2.92e-010       3.31         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

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