ChemSpider 2D Image | MFCD00024542 | C7H7NO2S

MFCD00024542

  • Molecular FormulaC7H7NO2S
  • Average mass169.201 Da
  • Monoisotopic mass169.019745 Da
  • ChemSpider ID2543048

More details:

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

(3-Nitrobenzyl)mercaptan
(3-Nitrophenyl)methanethiol [ACD/IUPAC Name]
(3-Nitrophényl)méthanethiol [French] [ACD/IUPAC Name]
(3-Nitrophenyl)methanthiol [German] [ACD/IUPAC Name]
77472-39-0 [RN]
Benzenemethanethiol, 3-nitro- [ACD/Index Name]
MFCD00024542
(3-NITROBENZYL)MERCAPTAN 97
(3-NITROPHENYL)METHANETHIOL|(3-NITROPHENYL)METHANETHIOL
MERCAPTAN97

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

566942_ALDRICH [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 308.5±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 140.4±20.9 °C
Index of Refraction: 1.610
Molar Refractivity: 45.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.64
ACD/KOC (pH 5.5): 467.12
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 36.67
ACD/KOC (pH 7.4): 455.14
Polar Surface Area: 85 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 131.6±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00148  (Modified Grain method)
    Subcooled liquid VP: 0.00426 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):  273.5
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.803 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.205E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -4.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3620
   Biowin2 (Non-Linear Model)     :   0.1298
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6557  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4952  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0016
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2330
 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):  0.568 Pa (0.00426 mm Hg)
  Log Koa (Koawin est  ): 6.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.28E-006 
       Octanol/air (Koa) model:  1.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000191 
       Mackay model           :  0.000422 
       Octanol/air (Koa) model:  0.000115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2085 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  597.2
      Log Koc:  2.776 

 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 = 1.072 (BCF = 11.81)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.32E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      916.7  hours   (38.2 days)
    Half-Life from Model Lake : 1.011E+004  hours   (421.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.32            6.38         1000       
   Water     25.7            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 894 hr

Click to predict properties on the Chemicalize site


Advertisement