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ChemSpider 2D Image | NIAD-4 | C18H10N2OS2

NIAD-4

  • Molecular FormulaC18H10N2OS2
  • Average mass334.415 Da
  • Monoisotopic mass334.023468 Da
  • ChemSpider ID7913120

More details:

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

{[5'-(4-Hydroxyphenyl)-2,2'-bithiophen-5-yl]methylen}malononitril [German] [ACD/IUPAC Name]
{[5'-(4-Hydroxyphenyl)-2,2'-bithiophen-5-yl]methylene}malononitrile [ACD/IUPAC Name]
{[5'-(4-Hydroxyphényl)-2,2'-bithiophén-5-yl]méthylène}malononitrile [French] [ACD/IUPAC Name]
2-((5'-(4-Hydroxyphenyl)-2,2'-bithiophen-5-yl)methylene)malononitrile
868592-56-7 [RN]
NIAD-4
Propanedinitrile, 2-[[5'-(4-hydroxyphenyl)[2,2'-bithiophen]-5-yl]methylene]- [ACD/Index Name]
[868592-56-7] [RN]
2-((5-(4-hydroxyphenyl)-2,2-bithiophen-5-yl)methylene)malononitrile
2-?[[5'-?(4-?hydroxyphenyl)?[2,?2'-?bithiophen]?-?5-?yl]?methylene]?-Propanedinitrile
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 554.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 289.1±30.1 °C
Index of Refraction: 1.709
Molar Refractivity: 94.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2588.42
ACD/KOC (pH 5.5): 9652.19
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2555.00
ACD/KOC (pH 7.4): 9527.54
Polar Surface Area: 124 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 67.0±3.0 dyne/cm
Molar Volume: 241.4±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-013  (Modified Grain method)
    Subcooled liquid VP: 4.28E-011 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):  1.252
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.116 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Phenols
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.221E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -12.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3182
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3518  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0033
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0798
 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):  5.71E-009 Pa (4.28E-011 mm Hg)
  Log Koa (Koawin est  ): 17.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  526 
       Octanol/air (Koa) model:  1.52E+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 =  53.5662 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.396 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005250 E-17 cm3/molecule-sec
      Half-Life =   218.285 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   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    :  7.098E+005
      Log Koc:  5.851 

 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 = 3.000 (BCF = 999.3)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   4.3E+011  hours   (1.792E+010 days)
    Half-Life from Model Lake : 4.691E+012  hours   (1.954E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.000544        4.79         1000       
   Water     9.04            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  13.3            8.1e+003     0          
     Persistence Time: 2.11e+003 hr

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