InChI=1/C21H28N2O3S/c1-3-4-5-6-9-16-26-21-11-8-7-10-19(21)17-22-23-27(24,25)20-14-12-18(2)13-15-20/h7-8,10-15,17,23H,3-6,9,16H2,1-2H3/b22-17+

Inherent Properties, Identifiers and References

ChemSpider ID:	7884580
Empirical Formula:	C₂₁H₂₈N₂O₃S
Molecular Weight:	388.5236
Nominal Mass:	388 Da
Average Mass:	388.5236 Da
Monoisotopic Mass:	388.182063 Da

Systematic Name:

N'-{(E)-[2-(heptyloxy)phenyl]methylidene}-4-methylbenzenesulfonohydrazide

SMILES:

O=S(=O)(c1ccc(cc1)C)N\N=C\c2ccccc2OCCCCCCC Copy

InChI:

InChI=1/C21H28N2O3S/c1-3-4-5-6-9-16-26-21-11-8-7-10-19(21)17-22-23-27(24,25)20-14-12-18(2)13-15-20/h7-8,10-15,17,23H,3-6,9,16H2,1-2H3/b22-17+ Copy

InChIKey:

KQYUCIZCCRBSOG-OQKWZONEBD

Std. InChI:

InChI=1S/C21H28N2O3S/c1-3-4-5-6-9-16-26-21-11-8-7-10-19(21)17-22-23-27(24,25)20-14-12-18(2)13-15-20/h7-8,10-15,17,23H,3-6,9,16H2,1-2H3/b22-17+ Copy

Std. InChIKey:

KQYUCIZCCRBSOG-OQKWZONESA-N

Patents

Articles

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	6.21	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	5	#H bond donors:	1
#Freely Rotating Bonds:	10	Polar Surface Area:	76.14 Å²
Index of Refraction:	1.552	Molar Refractivity:	111.113 cm³
Molar Volume:	347.984 cm³	Polarizability:	44.049 10^-24cm³
Surface Tension:	40.963 dyne/cm	Density:	1.116 g/cm³
Flash Point:	276.283 °C	Enthalpy of Vaporization:	80.915 kJ/mol
Boiling Point:	533.221 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-010  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  0.02774
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.005396 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.930E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -5.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8576
   Biowin2 (Non-Linear Model)     :   0.8967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5059  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1459
   Biowin6 (MITI Non-Linear Model):   0.0377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3294
 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):  2.32E-006 Pa (1.74E-008 mm Hg)
  Log Koa (Koawin est  ): 11.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29 
       Octanol/air (Koa) model:  0.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6256 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.813 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.015E+006
      Log Koc:  6.006 

 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 = 3.911 (BCF = 8144)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.54E+004  hours   (1475 days)
    Half-Life from Model Lake : 3.864E+005  hours   (1.61E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.078           5.63         1000       
   Water     3.95            900          1000       
   Soil      38.8            1.8e+003     1000       
   Sediment  57.2            8.1e+003     0          
     Persistence Time: 2.61e+003 hr

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