ChemSpider 2D Image | N,N'-Bis(4-nitrophenyl)cystinamide | C18H20N6O6S2

N,N'-Bis(4-nitrophenyl)cystinamide

  • Molecular FormulaC18H20N6O6S2
  • Average mass480.518 Da
  • Monoisotopic mass480.088562 Da
  • ChemSpider ID105575

More details:

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

251-872-6 [EINECS]
34199-07-0 [RN]
Cystinamide, N,N'-bis(4-nitrophenyl)- [ACD/Index Name]
N,N'-Bis(4-nitrophenyl)cystinamid [German] [ACD/IUPAC Name]
N,N'-Bis(4-nitrophenyl)cystinamide [ACD/IUPAC Name]
N,N'-Bis(4-nitrophényl)cystinamide [French] [ACD/IUPAC Name]
(R-(R*,R*))-3,3'-Dithiobis(2-amino-N-(4-nitrophenyl)propionamide)
[R-(R*,R*)]-3,3'-dithiobis[2-amino-N-(4-nitrophenyl)propionamide]
2-AMINO-3-({2-AMINO-2-[(4-NITROPHENYL)CARBAMOYL]ETHYL}DISULFANYL)-N-(4-NITROPHENYL)PROPANAMIDE
2-amino-3-({2-amino-2-[N-(4-nitrophenyl)carbamoyl]ethyl}disulfanyl)-N-(4-nitrophenyl)propanamide
More...

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 807.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 117.3±3.0 kJ/mol
    Flash Point: 442.0±34.3 °C
    Index of Refraction: 1.737
    Molar Refractivity: 124.3±0.3 cm3
    #H bond acceptors: 12
    #H bond donors: 6
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 2
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 0.83
    ACD/BCF (pH 5.5): 1.71
    ACD/KOC (pH 5.5): 32.34
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 8.31
    ACD/KOC (pH 7.4): 156.97
    Polar Surface Area: 252 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 83.4±3.0 dyne/cm
    Molar Volume: 309.2±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  758.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-018  (Modified Grain method)
    Subcooled liquid VP: 4.51E-015 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):  5.423
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  443.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.691E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -22.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6367
   Biowin2 (Non-Linear Model)     :   0.2263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7386  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7095
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4164
 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):  6.01E-013 Pa (4.51E-015 mm Hg)
  Log Koa (Koawin est  ): 24.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99E+006 
       Octanol/air (Koa) model:  5.69E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 360.2157 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.379 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.984E+004
      Log Koc:  4.777 

 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 = 0.973 (BCF = 9.393)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.227E+020  hours   (3.428E+019 days)
    Half-Life from Model Lake : 8.975E+021  hours   (3.74E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       3.37e-009       0.713        1000       
   Water     18.9            4.32e+003    1000       
   Soil      81              8.64e+003    1000       
   Sediment  0.0967          3.89e+004    0          
     Persistence Time: 3.51e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement