Found 1 result

Search term: YTRJHQALLSGRAG (Found by InChIKey (skeleton match))
ChemSpider 2D Image | MFCD02674921 | C12H13N5O6S2

MFCD02674921

  • Molecular FormulaC12H13N5O6S2
  • Average mass387.392 Da
  • Monoisotopic mass387.030731 Da
  • ChemSpider ID2722666

More details:

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

[(4-Nitro-1,2-phénylène)dicarbamothioyl]biscarbamate de diméthyle [French] [ACD/IUPAC Name]
35198-73-3 [RN]
Carbamic acid, N,N'-[(4-nitro-1,2-phenylene)bis(iminocarbonothioyl)]bis-, dimethyl ester [ACD/Index Name]
Dimethyl [(4-nitro-1,2-phenylene)dicarbamothioyl]biscarbamate [ACD/IUPAC Name]
Dimethyl-[(4-nitro-1,2-phenylen)dicarbamothioyl]biscarbamat [German] [ACD/IUPAC Name]
Methyl [2-({[(methoxycarbonyl)amino]carbothioyl}amino)-4-nitroanilino]carbothioylcarbamate
MFCD02674921

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.728
Molar Refractivity: 95.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 2.72
ACD/KOC (pH 5.5): 56.87
ACD/LogD (pH 7.4): -1.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 211 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 88.3±3.0 dyne/cm
Molar Volume: 240.8±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-010  (Modified Grain method)
    Subcooled liquid VP: 1.31E-008 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):  246.2
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0057884 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.319E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -13.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8375
   Biowin2 (Non-Linear Model)     :   0.9169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9717  (months      )
   Biowin4 (Primary Survey Model) :   3.9786  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4361
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9592
 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):  1.75E-006 Pa (1.31E-008 mm Hg)
  Log Koa (Koawin est  ): 14.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72 
       Octanol/air (Koa) model:  43.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4401 E-12 cm3/molecule-sec
      Half-Life =     0.693 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.51
      Log Koc:  1.218 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.857E-006  L/mol-sec
  Kb Half-Life at pH 8:    2228.240  years  
  Kb Half-Life at pH 7: 2.228E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.934E+011  hours   (4.139E+010 days)
    Half-Life from Model Lake : 1.084E+013  hours   (4.516E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.23e-006       16.6         1000       
   Water     44.2            1.44e+003    1000       
   Soil      55.8            2.88e+003    1000       
   Sediment  0.093           1.3e+004     0          
     Persistence Time: 1.27e+003 hr

Click to predict properties on the Chemicalize site


Advertisement