ChemSpider 2D Image | NX8350000 | C7H4BrNS

NX8350000

  • Molecular FormulaC7H4BrNS
  • Average mass214.082 Da
  • Monoisotopic mass212.924774 Da
  • ChemSpider ID15623

More details:

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

1-Brom-3-isothiocyanatobenzol [German] [ACD/IUPAC Name]
1-Bromo-3-isothiocyanatobenzene [ACD/IUPAC Name]
1-Bromo-3-isothiocyanatobenzène [French] [ACD/IUPAC Name]
2131-59-1 [RN]
3-Bromophenyl isothiocyanate
Benzene, 1-bromo-3-isothiocyanato- [ACD/Index Name]
NX8350000
[2131-59-1] [RN]
1-bromo-3-isothiocyanato-benzene
3-12-00-01427 [Beilstein]
More...

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

MFCD00004803 [DBID]
253162_ALDRICH [DBID]
BRN 2081173 [DBID]
CCRIS 4693 [DBID]
ZINC02504432 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 256.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 128.9±22.6 °C
Index of Refraction: 1.622
Molar Refractivity: 50.2±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 526.74
ACD/KOC (pH 5.5): 3088.31
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 526.74
ACD/KOC (pH 7.4): 3088.31
Polar Surface Area: 44 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 41.6±7.0 dyne/cm
Molar Volume: 142.5±7.0 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) =  4.22
    Log Kow (Exper. database match) =  4.12
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00928  (Modified Grain method)
    BP  (exp database):  256 deg C
    Subcooled liquid VP: 0.0195 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):  11.21
       log Kow used: 4.12 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  17.6 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.195 mg/L
    Wat Sol (Exper. database match) =  17.60
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.332E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (exp database)
  Log Kaw used:  -1.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5353
   Biowin2 (Non-Linear Model)     :   0.1533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5901  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2749
   Biowin6 (MITI Non-Linear Model):   0.1582
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  2.6 Pa (0.0195 mm Hg)
  Log Koa (Koawin est  ): 6.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-006 
       Octanol/air (Koa) model:  2.55E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.17E-005 
       Mackay model           :  9.23E-005 
       Octanol/air (Koa) model:  2.04E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7727 E-12 cm3/molecule-sec
      Half-Life =    13.843 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.7E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.8
      Log Koc:  2.089 

 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 = 2.472 (BCF = 296.8)
       log Kow used: 4.12 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000311 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.248  hours
    Half-Life from Model Lake :        169  hours   (7.043 days)

 Removal In Wastewater Treatment:
    Total removal:              42.31  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    33.89  percent
    Total to Air:                8.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.89            332          1000       
   Water     10.5            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  3.29            8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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