Found 920 results

Search term: MF = 'C_{7}H_{14}ClNO_{2}'
ChemSpider 2D Image | N-Boc-2-Chloroethylamine | C7H14ClNO2

N-Boc-2-Chloroethylamine

  • Molecular FormulaC7H14ClNO2
  • Average mass179.645 Da
  • Monoisotopic mass179.071304 Da
  • ChemSpider ID3023220

More details:

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

(2-Chloroéthyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (2-chloroethyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2-chlorethyl)carbamat [German] [ACD/IUPAC Name]
71999-74-1 [RN]
Carbamic acid, N-(2-chloroethyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
N-Boc-2-Chloroethylamine
tert-Butyl (2-chloroethyl)carbamate
(2-Chloroethyl)carbamic acid tert-butyl ester
(2-Chloro-ethyl)carbamic acid tert-butyl ester
(2-Chloro-ethyl)-carbamic acid tert-butyl ester
More...

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

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 246.8±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.4±3.0 kJ/mol
    Flash Point: 103.1±22.6 °C
    Index of Refraction: 1.445
    Molar Refractivity: 44.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 16.88
    ACD/KOC (pH 5.5): 263.09
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 16.88
    ACD/KOC (pH 7.4): 263.08
    Polar Surface Area: 38 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 31.3±3.0 dyne/cm
    Molar Volume: 167.8±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.123  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  956.7
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4529.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.51E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.039E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -5.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4462
   Biowin2 (Non-Linear Model)     :   0.1082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3702  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3030
   Biowin6 (MITI Non-Linear Model):   0.1730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3005
 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):  15.3 Pa (0.115 mm Hg)
  Log Koa (Koawin est  ): 7.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-007 
       Octanol/air (Koa) model:  7.24E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-006 
       Mackay model           :  1.57E-005 
       Octanol/air (Koa) model:  0.000579 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4602 E-12 cm3/molecule-sec
      Half-Life =     3.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.094 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.14E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  128.5
      Log Koc:  2.109 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.983E-005  L/mol-sec
  Kb Half-Life at pH 8:     736.194  years  
  Kb Half-Life at pH 7:    7361.936  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.889 (BCF = 7.736)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.51E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8253  hours   (343.9 days)
    Half-Life from Model Lake : 9.015E+004  hours   (3756 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.634           74.2         1000       
   Water     24.3            900          1000       
   Soil      74.9            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement