ChemSpider 2D Image | 4-Methoxy-2-nitrophenyl thiocyanate | C8H6N2O3S

4-Methoxy-2-nitrophenyl thiocyanate

  • Molecular FormulaC8H6N2O3S
  • Average mass210.210 Da
  • Monoisotopic mass210.009918 Da
  • ChemSpider ID84253

More details:

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

4-Methoxy-2-nitrophenyl thiocyanate [ACD/IUPAC Name]
4-Methoxy-2-nitrophenylthiocyanat [German] [ACD/IUPAC Name]
59607-71-5 [RN]
Thiocyanate de 4-méthoxy-2-nitrophényle [French] [ACD/IUPAC Name]
Thiocyanic acid, 4-methoxy-2-nitrophenyl ester [ACD/Index Name]
[(4-methoxy-2-nitrophenyl)sulfanyl]formonitrile
3-nitro-4-thiocyanatoanisole
4-06-00-05835 [Beilstein]
4-Methoxy-2-nitro-1-thiocyanato-benzene
4-Methoxy-2-nitrophenylthiocyanate
More...

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

BRN 2459003 [DBID]
ZINC01505870 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 347.5±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 164.0±25.1 °C
Index of Refraction: 1.613
Molar Refractivity: 51.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.76
ACD/KOC (pH 5.5): 375.73
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.76
ACD/KOC (pH 7.4): 375.73
Polar Surface Area: 104 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 64.4±5.0 dyne/cm
Molar Volume: 148.6±5.0 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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.5E-006  (Modified Grain method)
    Subcooled liquid VP: 8.88E-005 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):  171.8
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  131.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.368E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -7.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4743
   Biowin2 (Non-Linear Model)     :   0.4411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5069  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1195
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4342
 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):  0.0118 Pa (8.88E-005 mm Hg)
  Log Koa (Koawin est  ): 9.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000253 
       Octanol/air (Koa) model:  0.000585 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00907 
       Mackay model           :  0.0199 
       Octanol/air (Koa) model:  0.0447 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5742 E-12 cm3/molecule-sec
      Half-Life =     6.795 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    81.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  151.7
      Log Koc:  2.181 

 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 = 1.070 (BCF = 11.76)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.141E+005  hours   (1.725E+004 days)
    Half-Life from Model Lake : 4.517E+006  hours   (1.882E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.0179          163          1000       
   Water     18.4            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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