ChemSpider 2D Image | DANS | C16H16N2O2

DANS

  • Molecular FormulaC16H16N2O2
  • Average mass268.310 Da
  • Monoisotopic mass268.121185 Da
  • ChemSpider ID4526768

  • Double-bond stereo - Double-bond stereo

More details:

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

1,4-Dimethylamino-4-nitrostilbene
2844-15-7 [RN]
4584-57-0 [RN]
4-Dimethylamino-4′-nitrostilbene
4-Dimethylamino-4'-nitrostilbene
4-Stilbenamine, N,N-dimethyl-4'-nitro-
Benzenamine, N,N-dimethyl-4-(2-(4-nitrophenyl)ethenyl)-
Benzenamine, N,N-dimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]- [ACD/Index Name]
benzenamine, N,N-dimethyl-4-[2-(4-nitrophenyl)ethenyl]-
Benzenamine, N,N-dimethyl-4-[2-(4-nitrophenyl)ethenyl]-, (E)-
More...

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

1379389 [DBID]
39255_FLUKA [DBID]
ZINC00226129 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 411.7±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 202.8±22.9 °C
Index of Refraction: 1.684
Molar Refractivity: 84.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1452.26
ACD/KOC (pH 5.5): 6308.81
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1512.00
ACD/KOC (pH 7.4): 6568.36
Polar Surface Area: 49 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 222.5±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-014  (Modified Grain method)
    Subcooled liquid VP: 6.78E-012 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):  192.8
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.053 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.893E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -16.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4141
   Biowin2 (Non-Linear Model)     :   0.0457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3492  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1712  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1043
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7461
 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):  9.04E-010 Pa (6.78E-012 mm Hg)
  Log Koa (Koawin est  ): 18.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.32E+003 
       Octanol/air (Koa) model:  5.83E+005 
   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 = 258.9296 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 266.5296 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.742 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.894 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    65.486 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  4.792E+004
      Log Koc:  4.680 

 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 = 1.086 (BCF = 12.18)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.469E+014  hours   (1.862E+013 days)
    Half-Life from Model Lake : 4.875E+015  hours   (2.031E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       3.79e-006       0.682        1000       
   Water     18.1            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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