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ChemSpider 2D Image | CV5860000 | C7H7NS

CV5860000

  • Molecular FormulaC7H7NS
  • Average mass137.202 Da
  • Monoisotopic mass137.029922 Da
  • ChemSpider ID595481

More details:

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

218-765-6 [EINECS]
2227-79-4 [RN]
Acide benzènecarbimidothioïque [French] [ACD/IUPAC Name]
Benzenecarbimidothioic acid [ACD/IUPAC Name]
Benzenecarbothioamide [ACD/Index Name] [ACD/IUPAC Name]
Benzènecarbothioamide [French] [ACD/IUPAC Name]
Benzenecarboximidothioic acid [ACD/Index Name]
Benzolcarbimidothiosäure [German] [ACD/IUPAC Name]
Benzolcarbothioamid [German] [ACD/IUPAC Name]
benzothioamide
More...

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

8799VM9SXC [DBID]
148229_ALDRICH [DBID]
AIDS009540 [DBID]
AIDS-009540 [DBID]
AO-840/40187641 [DBID]
c1145 [DBID]
CCRIS 4693 [DBID]
UNII:8799VM9SXC [DBID]
UNII-8799VM9SXC [DBID]
UPCMLD00WV-103 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 245.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 102.0±22.6 °C
Index of Refraction: 1.653
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.36
ACD/KOC (pH 5.5): 198.21
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.36
ACD/KOC (pH 7.4): 198.22
Polar Surface Area: 58 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 116.0±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) =  1.67
    Log Kow (Exper. database match) =  1.49
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0175  (Modified Grain method)
    Subcooled liquid VP: 0.029 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):  4.678e+004
       log Kow used: 1.49 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15308 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.753E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (exp database)
  Log Kaw used:  -4.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0205
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8638  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8601  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4717
   Biowin6 (MITI Non-Linear Model):   0.5129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0092
 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):  3.87 Pa (0.029 mm Hg)
  Log Koa (Koawin est  ): 6.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76E-007 
       Octanol/air (Koa) model:  4.73E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.8E-005 
       Mackay model           :  6.21E-005 
       Octanol/air (Koa) model:  3.79E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2958 E-12 cm3/molecule-sec
      Half-Life =     0.423 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.074 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.5E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.88
      Log Koc:  1.812 

 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 = 0.447 (BCF = 2.801)
       log Kow used: 1.49 (expkow database)

 Volatilization from Water:
    Henry LC:  3.92E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1751  hours   (72.94 days)
    Half-Life from Model Lake :  1.92E+004  hours   (799.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.03            10.1         1000       
   Water     37.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.0884          3.24e+003    0          
     Persistence Time: 402 hr

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